Common name
1H-quinolin-2-one
IUPAC name
1H-quinolin-2-one
SMILES
[nH]1c2c(ccc1=O)cccc2
Common name
1H-quinolin-2-one
IUPAC name
1H-quinolin-2-one
SMILES
[nH]1c2c(ccc1=O)cccc2
INCHI
InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)
FORMULA
C9H7NO
Common name
1H-quinolin-2-one
IUPAC name
1H-quinolin-2-one
Molecular weight
145.158
clogP
2.636
clogS
-2.676
Frequency
0.0007
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
32.86
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00396 | Cinchocaine |
|
Anesthetics, Local; Anesthetics; Ophthalmologicals; Sensory Organs; Dermatologicals; Nervous System; Cardiovascular System; Local Anesthetics; Agents for Treatment of Hemorrhoids and Anal Fissures for Topical Use; Vasoprotectives; Anesthetics for Topical Use; Antipruritics, Incl. Antihistamines, Anesthetics, Etc.; Amides; Analgesics and Anesthetics; Otologicals; | For production of local or regional anesthesia by infiltration techniques such as percutaneous injection and intravenous regional anesthesia by peripheral nerve block techniques such as brachial plexus and intercostal and by central neural techniques such as lumbar and caudal epidural blocks. |
| FDBD01697 | Brexpiprazole |
|
Antipsychotic Agents; Dopamine Agonists; Adrenergic alpha-1 Receptor Antagonists; Serotonin Agents; Nervous System; Psycholeptics; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | As an adjunctive treatment of major depressive disorder (MDD) and for treatment of schizophrenia. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bt9_ligand_1_1.mol2 | 3bt9 | 0.725 | -7.59 | CN1c2c(C(=C[C@H]1C)N)cccc2 | 13 |
| 3btj_ligand_1_1.mol2 | 3btj | 0.725 | -7.53 | c12c(N([C@H](C=C1N)C)C)cccc2 | 13 |
| 3art_ligand_1_1.mol2 | 3art | 0.725 | -5.91 | CN1c2c(C(=C[C@@H]1C)N)cccc2 | 13 |
| 3bt9_ligand_2_10.mol2 | 3bt9 | 0.707317 | -7.84 | C(C)N1c2c(C(=C[C@H]1C)N)cccc2 | 14 |
| 3btj_ligand_2_10.mol2 | 3btj | 0.707317 | -7.78 | c12c(N([C@H](C=C1N)C)CC)cccc2 | 14 |
| 3art_ligand_2_10.mol2 | 3art | 0.707317 | -6.02 | C(C)N1c2c(C(=C[C@@H]1C)N)cccc2 | 14 |
102 ,
11
