Common name
1,2-dimethyl-5-nitro-imidazole
IUPAC name
1,2-dimethyl-5-nitro-imidazole
SMILES
Cn1c(ncc1N(=O)=O)C
Common name
1,2-dimethyl-5-nitro-imidazole
IUPAC name
1,2-dimethyl-5-nitro-imidazole
SMILES
Cn1c(ncc1N(=O)=O)C
INCHI
InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3
FORMULA
C5H7N3O2
Common name
1,2-dimethyl-5-nitro-imidazole
IUPAC name
1,2-dimethyl-5-nitro-imidazole
Molecular weight
142.136
clogP
-2.076
clogS
-0.870
Frequency
0.0007
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
53.81
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00768 | Tinidazole |
|
Antiprotozoal Agents; Anti-Infective Agents; Alkylating Agents; Antitrichomonal Agents; Alimentary Tract and Metabolism; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Antiparasitic Products, Insecticides and Repellents; Agents Against Protozoal Diseases; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Imidazole Derivatives; Nitroimidazole Derivatives; CYP3A4 Inhibitors; | For the treatment of trichomoniasis caused by . |
| FDBD00773 | Metronidazole |
|
Antiprotozoal Agents; Anti-Infective Agents; Radiation-Sensitizing Agents; Genito Urinary System and Sex Hormones; Alimentary Tract and Metabolism; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Stomatological Preparations; Dermatologicals; Gynecological Antiinfectives and Antiseptics; Antiparasitic Products, Insecticides and Repellents; Agents Against Protozoal Diseases; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Imidazole Derivatives; Antiinfectives and Antiseptics for Local Oral Treatment; Nitroimidazole Derivatives; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; | For the treatment of anaerobic infections and mixed infections, surgical prophylaxis requiring anaerobic coverage, Clostridium difficile-associated diarrhea and colitis, Helicobacter pylori infection and duodenal ulcer disease, bacterial vaginosis, Giardia lamblia gastro-enteritis, amebiasis caused by Entamoeba histolytica, acne rosacea (topical treatment), and Trichomonas infections. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mo8_ligand_1_2.mol2 | 4mo8 | 1 | -6.01 | C[n+]1c(c[nH]c1C)N(=O)=O | 10 |
| 4mo8_ligand_2_2.mol2 | 4mo8 | 0.890909 | -6.26 | CC[n+]1c(c[nH]c1C)N(=O)=O | 11 |
| 4mo8_ligand.mol2 | 4mo8 | 0.576471 | -6.71 | S(=O)(=O)(NCCn1c(N(=O)=O)cnc1C)N | 17 |
| 2w71_ligand_1_1.mol2 | 2w71 | 0.530612 | -5.66 | C[n+]1cc[nH]c1C | 7 |
| 4d8n_ligand_2_6.mol2 | 4d8n | 0.530612 | -5.36 | [n+]1(cc[nH]c1C)C | 7 |
| 5ap2_ligand_frag_4.mol2 | 5ap2 | 0.530612 | -5.35 | c1c[nH]c([n+]1C)C | 7 |
| 5ap6_ligand_frag_4.mol2 | 5ap6 | 0.530612 | -5.34 | c1c[nH]c([n+]1C)C | 7 |
| 4ybs_ligand_frag_7.mol2 | 4ybs | 0.530612 | -4.89 | c1c[n+](c([nH]1)C)C | 7 |
| 4c61_ligand_1_4.mol2 | 4c61 | 0.5 | -5.95 | Nc1[nH]c[n+](c1)C | 7 |
161 ,
17
