MMsINC Database Search


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MMsINC code: MMs00045205

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

O(c1ccccc1)c1ncc(cc1)C=O

InChI:

InChI=1/C12H9NO2/c14-9-10-6-7-12(13-8-10)15-11-4-2-1-3-5-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.666 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -2.22682	SlogP: 2.6864	Reactive groups: 1

Topological Properties
Globularity: 0.0893719	Sterimol/B1: 3.25175	Sterimol/B2: 3.27125	Sterimol/B3: 3.56457
Sterimol/B4: 4.79853	Sterimol/L: 13.0823

Surface and Volume Properties
Accessible surface: 404.929	Positive charged surface: 246.057	Negative charged surface: 158.871	Volume: 193.25
Hydrophobic surface: 337.166	Hydrophilic surface: 67.763

Pharmacophoric Properties
Hydrogen bond donors: 0	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.