MMsINC Database Search


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MMsINC code: MMs00655743

Type: Neutral
Formula: C₁₅H₁₂ClN₃O

SMILES:

Clc1ccc(NC(=O)Nc2ccc(cc2)CC#N)cc1

InChI:

InChI=1/C15H12ClN3O/c16-12-3-7-14(8-4-12)19-15(20)18-13-5-1-11(2-6-13)9-10-17/h1-8H,9H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3758 kcal/mol

Physical Properties
Molecular Weight: 285.734 g/mol	logS: -4.39874	SlogP: 4.05005	Reactive groups: 0

Topological Properties
Globularity: 0.0361128	Sterimol/B1: 2.10738	Sterimol/B2: 3.05732	Sterimol/B3: 4.54523
Sterimol/B4: 4.96756	Sterimol/L: 17.7073

Surface and Volume Properties
Accessible surface: 525.505	Positive charged surface: 268.613	Negative charged surface: 256.892	Volume: 263.5
Hydrophobic surface: 389.457	Hydrophilic surface: 136.048

Pharmacophoric Properties
Hydrogen bond donors: 2	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.