MMsINC Database Search


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MMsINC code: MMs02326059

Type: Neutral
Formula: C₁₃H₉NO₂

SMILES:

O1c2cc(N)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C13H9NO2/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.384 kcal/mol

Physical Properties
Molecular Weight: 211.22 g/mol	logS: -4.41244	SlogP: 2.4684	Reactive groups: 0

Topological Properties
Globularity: 0.00533967	Sterimol/B1: 2.19386	Sterimol/B2: 2.46457	Sterimol/B3: 2.50026
Sterimol/B4: 6.36528	Sterimol/L: 12.9125

Surface and Volume Properties
Accessible surface: 396.831	Positive charged surface: 210.236	Negative charged surface: 175.903	Volume: 196.25
Hydrophobic surface: 272.694	Hydrophilic surface: 124.137

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.