MMsINC Database Search


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MMsINC code: MMs00049503

Type: Neutral
Formula: C₉H₇NO

SMILES:

O=Cc1c2c([nH]cc2)ccc1

InChI:

InChI=1/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2251 kcal/mol

Physical Properties
Molecular Weight: 145.161 g/mol	logS: -1.68089	SlogP: 1.9804	Reactive groups: 1

Topological Properties
Globularity: 2.23848e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09856	Sterimol/B3: 2.62633
Sterimol/B4: 6.09594	Sterimol/L: 9.66602

Surface and Volume Properties
Accessible surface: 320.312	Positive charged surface: 173.192	Negative charged surface: 141.527	Volume: 142
Hydrophobic surface: 206.343	Hydrophilic surface: 113.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.