Common name
1-benzyl-2H-indazol-3-one
IUPAC name
1-benzyl-2H-indazol-3-one
SMILES
n1([nH]c(=O)c2c1cccc2)Cc3ccccc3
Common name
1-benzyl-2H-indazol-3-one
IUPAC name
1-benzyl-2H-indazol-3-one
SMILES
n1([nH]c(=O)c2c1cccc2)Cc3ccccc3
INCHI
InChI=1S/C14H12N2O/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)
FORMULA
C14H12N2O
Common name
1-benzyl-2H-indazol-3-one
IUPAC name
1-benzyl-2H-indazol-3-one
Molecular weight
223.250
clogP
0.691
clogS
-4.225
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
32.44
Number of Rings
3
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01667 | Benzydamine |
|
Anti-Inflammatory Agents; Genito Urinary System and Sex Hormones; Alimentary Tract and Metabolism; Musculo-Skeletal System; Stomatological Preparations; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Antiinflammatory Preparations, Non-Steroids for Topical Use; Topical Products for Joint and Muscular Pain; Antiinflammatory Products for Vaginal Administration; |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d0b_ligand_4_0.mol2 | 3d0b | 0.443396 | -7.05 | C(Nc1c(cccc1)C(=O)N)C | 12 |
| 2hz0_ligand_4_12.mol2 | 2hz0 | 0.433628 | -8.90 | C(=O)(Nc1ccccc1)c1ccccc1NC | 17 |
| 5ew3_ligand_4_9.mol2 | 5ew3 | 0.433628 | -8.71 | c1ccc(c(c1)C(=O)Nc1ccccc1)NC | 17 |
| 2hz0_ligand_5_7.mol2 | 2hz0 | 0.429825 | -9.22 | C(=O)(Nc1ccc(cc1)C)c1ccccc1NC | 18 |
| 4awo_ligand_3_12.mol2 | 4awo | 0.423423 | -7.35 | N(c1ccc(cc1C(=O)N)C)CC | 13 |
| 2hz0_ligand_3_4.mol2 | 2hz0 | 0.410714 | -8.73 | C(=O)(Nc1ccccc1)c1ccccc1N | 16 |
101 ,
11
