MMsINC Database Search


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MMsINC code: MMs00657111

Type: Neutral
Formula: C₁₅H₁₂ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2ccc(cc2)CC#N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6726 kcal/mol

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

Topological Properties
Globularity: 0.0380345	Sterimol/B1: 3.21649	Sterimol/B2: 3.72918	Sterimol/B3: 4.02598
Sterimol/B4: 5.33609	Sterimol/L: 16.6087

Surface and Volume Properties
Accessible surface: 523.449	Positive charged surface: 268.46	Negative charged surface: 254.989	Volume: 262.5
Hydrophobic surface: 387.862	Hydrophilic surface: 135.587

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.