MMsINC Database Search


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MMsINC code: MMs00006706

Type: Neutral
Formula: C₉H₇NO

SMILES:

Oc1cc2c(nccc2)cc1

InChI:

InChI=1/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8918 kcal/mol

Physical Properties
Molecular Weight: 145.161 g/mol	logS: -1.61147	SlogP: 1.9404	Reactive groups: 0

Topological Properties
Globularity: 0.00644846	Sterimol/B1: 2.13669	Sterimol/B2: 2.2581	Sterimol/B3: 3.23864
Sterimol/B4: 4.81067	Sterimol/L: 10.1995

Surface and Volume Properties
Accessible surface: 322.308	Positive charged surface: 194.311	Negative charged surface: 122.462	Volume: 141.875
Hydrophobic surface: 248.135	Hydrophilic surface: 74.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.