MMsINC Database Search


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MMsINC code: MMs02128387

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1)CC#N

InChI:

InChI=1/C14H10N2O2/c15-8-7-11-3-5-13(6-4-11)18-14(17)12-2-1-9-16-10-12/h1-6,9-10H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.206 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -2.6532	SlogP: 2.36685	Reactive groups: 0

Topological Properties
Globularity: 0.0501599	Sterimol/B1: 2.61273	Sterimol/B2: 2.63796	Sterimol/B3: 3.62302
Sterimol/B4: 4.0279	Sterimol/L: 16.3648

Surface and Volume Properties
Accessible surface: 472.71	Positive charged surface: 289.357	Negative charged surface: 183.353	Volume: 228.125
Hydrophobic surface: 348.465	Hydrophilic surface: 124.245

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.