Common name
2-aminobenzaldehyde
IUPAC name
2-aminobenzaldehyde
SMILES
Nc1ccccc1C=O
Common name
2-aminobenzaldehyde
IUPAC name
2-aminobenzaldehyde
SMILES
Nc1ccccc1C=O
INCHI
InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2
FORMULA
C7H7NO
Common name
2-aminobenzaldehyde
IUPAC name
2-aminobenzaldehyde
Molecular weight
121.137
clogP
1.284
clogS
-1.333
Frequency
0.0007
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
43.09
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00818 | Bromfenac |
|
Anti-Inflammatory Agents; Anti-Inflammatory Agents, Non-Steroidal; Ophthalmologicals; Sensory Organs; | For the treatment of postoperative inflammation in patients who have undergone cataract extraction. |
| FDBD01494 | Nepafenac |
|
Anti-Inflammatory Agents; Anti-Inflammatory Agents, Non-Steroidal; Prodrugs; Ophthalmologicals; Sensory Organs; | For the treatment of pain and inflammation associated with cataract surgery. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1fm9_ligand_2_8.mol2 | 1fm9 | 1 | -6.81 | Nc1ccccc1C=O | 9 |
| 4mjq_ligand_1_0.mol2 | 4mjq | 1 | -5.93 | C(=O)c1ccccc1N | 9 |
| 4o2a_ligand_1_2.mol2 | 4o2a | 0.888889 | -6.92 | C(=O)c1ccc(cc1)N | 9 |
| 4x0u_ligand_1_0.mol2 | 4x0u | 0.888889 | -5.88 | Nc1ccc(C=O)cc1 | 9 |
| 5e2r_ligand_1_0.mol2 | 5e2r | 0.888889 | -5.77 | c1cc(ccc1C=O)N | 9 |
| 5cjf_ligand_1_0.mol2 | 5cjf | 0.888889 | -5.43 | c1cc(ccc1C=O)N | 9 |
| 4x7k_ligand_1_3.mol2 | 4x7k | 0.866667 | -7.19 | c1(c(cc(cc1)C)N)C=O | 10 |
| 2xow_ligand_frag_0.mol2 | 2xow | 0.827586 | -6.09 | O=Cc1cc(ccc1)N | 9 |
| 3h78_ligand.mol2 | 3h78 | 0.764706 | -7.20 | C(=O)(O)c1c(cccc1)N | 11 |
149 ,
15
