MMsINC Database Search


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MMsINC code: MMs00003904

Type: Neutral
Formula: C₉H₇NO

SMILES:

O=Cc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1806 kcal/mol

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

Topological Properties
Globularity: 2.03152e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09882	Sterimol/B3: 2.67677
Sterimol/B4: 5.36712	Sterimol/L: 10.6636

Surface and Volume Properties
Accessible surface: 321.413	Positive charged surface: 168.53	Negative charged surface: 147.039	Volume: 143.625
Hydrophobic surface: 210.759	Hydrophilic surface: 110.654

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.