MMsINC Database Search


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MMsINC code: MMs02194496

Type: Neutral
Formula: C₁₃H₉NO

SMILES:

O=Cc1c2c([nH]c1)c1c(cc2)cccc1

InChI:

InChI=1/C13H9NO/c15-8-10-7-14-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0761 kcal/mol

Physical Properties
Molecular Weight: 195.221 g/mol	logS: -3.55877	SlogP: 3.1336	Reactive groups: 1

Topological Properties
Globularity: 1.23684e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09856	Sterimol/B3: 4.11159
Sterimol/B4: 4.39109	Sterimol/L: 12.9236

Surface and Volume Properties
Accessible surface: 390.578	Positive charged surface: 191.384	Negative charged surface: 182.312	Volume: 190.25
Hydrophobic surface: 282.509	Hydrophilic surface: 108.069

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.