MMsINC Database Search


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MMsINC code: MMs00006358

Type: Neutral
Formula: C₉H₇NO

SMILES:

o1cncc1-c1ccccc1

InChI:

InChI=1/C9H7NO/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9581 kcal/mol

Physical Properties
Molecular Weight: 145.161 g/mol	logS: -2.59459	SlogP: 2.3416	Reactive groups: 0

Topological Properties
Globularity: 4.29738e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09965	Sterimol/B3: 3.61434
Sterimol/B4: 3.70726	Sterimol/L: 11.274

Surface and Volume Properties
Accessible surface: 330.917	Positive charged surface: 209.478	Negative charged surface: 121.439	Volume: 146.625
Hydrophobic surface: 261.02	Hydrophilic surface: 69.897

Pharmacophoric Properties
Hydrogen bond donors: 0	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.