MMsINC Database Search


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MMsINC code: MMs02544717

Type: Neutral
Formula: C₁₄H₉NO

SMILES:

O=Cc1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C14H9NO/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3577 kcal/mol

Physical Properties
Molecular Weight: 207.232 g/mol	logS: -4.1683	SlogP: 3.03778	Reactive groups: 1

Topological Properties
Globularity: 5.24747e-07	Sterimol/B1: 2.09775	Sterimol/B2: 2.1016	Sterimol/B3: 2.42338
Sterimol/B4: 4.86187	Sterimol/L: 15.3628

Surface and Volume Properties
Accessible surface: 418.817	Positive charged surface: 199.448	Negative charged surface: 208.297	Volume: 211.125
Hydrophobic surface: 279.381	Hydrophilic surface: 139.436

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.