MMsINC Database Search


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MMsINC code: MMs02633639

Type: Neutral
Formula: C₁₅H₈N₂O₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C#N

InChI:

InChI=1/C15H8N2O2/c16-9-10-5-7-11(8-6-10)17-14(18)12-3-1-2-4-13(12)15(17)19/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3989 kcal/mol

Physical Properties
Molecular Weight: 248.241 g/mol	logS: -4.10952	SlogP: 2.35888	Reactive groups: 0

Topological Properties
Globularity: 3.95188e-07	Sterimol/B1: 2.09718	Sterimol/B2: 2.1022	Sterimol/B3: 3.30661
Sterimol/B4: 4.68886	Sterimol/L: 15.6843

Surface and Volume Properties
Accessible surface: 451.563	Positive charged surface: 214.263	Negative charged surface: 237.301	Volume: 226.625
Hydrophobic surface: 301.719	Hydrophilic surface: 149.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.