Common name
1-methyl-4-nitro-imidazole
IUPAC name
1-methyl-4-nitro-imidazole
SMILES
O=N(=O)c1cn(cn1)C
Common name
1-methyl-4-nitro-imidazole
IUPAC name
1-methyl-4-nitro-imidazole
SMILES
O=N(=O)c1cn(cn1)C
INCHI
InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3
FORMULA
C4H5N3O2
Common name
1-methyl-4-nitro-imidazole
IUPAC name
1-methyl-4-nitro-imidazole
Molecular weight
128.109
clogP
-2.420
clogS
-0.318
Frequency
0.0003
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 |
|---|---|---|---|---|
| FDBD00847 | Azathioprine |
|
Antirheumatic Agents; Immunosuppressive Agents; Antimetabolites; Antimetabolites, Antineoplastic; Antineoplastic and Immunomodulating Agents; | For use in rheumatoid arthritis, preventing renal transplant rejection, Crohn's disease, and colitis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mo8_ligand_1_2.mol2 | 4mo8 | 0.692308 | -6.01 | C[n+]1c(c[nH]c1C)N(=O)=O | 10 |
| 4c61_ligand_1_4.mol2 | 4c61 | 0.666667 | -5.95 | Nc1[nH]c[n+](c1)C | 7 |
| 4mo8_ligand_2_2.mol2 | 4mo8 | 0.649123 | -6.26 | CC[n+]1c(c[nH]c1C)N(=O)=O | 11 |
| 3ggv_ligand_1_12.mol2 | 3ggv | 0.511628 | -5.30 | n1(cc[nH]c1=O)C | 7 |
| 1yt9_ligand_1_12.mol2 | 1yt9 | 0.511628 | -5.29 | [nH]1ccn(c1=O)C | 7 |
| 1yt9_ligand_2_74.mol2 | 1yt9 | 0.488889 | -5.40 | Cn1ccn(c1=O)C | 8 |
| 3ggv_ligand_2_139.mol2 | 3ggv | 0.488889 | -5.38 | n1(ccn(c1=O)C)C | 8 |
115 ,
12
