MMsINC Database Search


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MMsINC code: MMs02275374

Type: Neutral
Formula: C₁₃H₉NO₂

SMILES:

O(c1ccc(OC#N)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7907 kcal/mol

Physical Properties
Molecular Weight: 211.22 g/mol	logS: -3.55977	SlogP: 3.33878	Reactive groups: 0

Topological Properties
Globularity: 0.111425	Sterimol/B1: 2.68776	Sterimol/B2: 3.08479	Sterimol/B3: 4.07106
Sterimol/B4: 4.61666	Sterimol/L: 14.02

Surface and Volume Properties
Accessible surface: 422.007	Positive charged surface: 218.778	Negative charged surface: 203.228	Volume: 206.5
Hydrophobic surface: 337.937	Hydrophilic surface: 84.07

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.