MMsINC Database Search


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MMsINC code: MMs00052519

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

O(c1cc(ccc1)C=O)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7595 kcal/mol

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

Topological Properties
Globularity: 0.114715	Sterimol/B1: 3.17126	Sterimol/B2: 3.4613	Sterimol/B3: 3.84149
Sterimol/B4: 4.78857	Sterimol/L: 13.0004

Surface and Volume Properties
Accessible surface: 407.956	Positive charged surface: 250.113	Negative charged surface: 157.843	Volume: 193
Hydrophobic surface: 339.366	Hydrophilic surface: 68.59

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.