Common name
1H-benzotriazole
IUPAC name
1H-benzotriazole
SMILES
[nH]1nnc2c1cccc2
Common name
1H-benzotriazole
IUPAC name
1H-benzotriazole
SMILES
[nH]1nnc2c1cccc2
INCHI
InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
FORMULA
C6H5N3
Common name
1H-benzotriazole
IUPAC name
1H-benzotriazole
Molecular weight
119.124
clogP
1.668
clogS
-1.882
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
41.57
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01200 | Alizapride |
|
Antiemetics; Prokinetic Agents; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; Propulsives; | Alizapride is used in the treatment of nausea and vomiting, including postoperative nausea and vomiting. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yoi_ligand_frag_6.mol2 | 4yoi | 1 | -6.38 | [nH+]1c2ccccc2[nH]n1 | 9 |
| 4yoj_ligand_frag_7.mol2 | 4yoj | 1 | -6.38 | [nH+]1c2ccccc2[nH]n1 | 9 |
| 4yog_ligand_frag_8.mol2 | 4yog | 1 | -6.30 | [nH+]1c2ccccc2[nH]n1 | 9 |
| 4ylu_ligand_frag_7.mol2 | 4ylu | 1 | -6.28 | [nH+]1[nH]nc2c1cccc2 | 9 |
| 4mds_ligand_frag_9.mol2 | 4mds | 1 | -6.26 | [nH+]1[nH]nc2c1cccc2 | 9 |
| 1q6s_ligand_frag_4.mol2 | 1q6s | 1 | -5.61 | [nH+]1c2c(cccc2)[nH]n1 | 9 |
| 1q6j_ligand_frag_10.mol2 | 1q6j | 1 | -5.60 | [nH+]1[nH]nc2c1cccc2 | 9 |
| 2fjm_ligand_frag_2.mol2 | 2fjm | 1 | -5.59 | [nH+]1[nH]nc2ccccc12 | 9 |
130 ,
14
