MMsINC Database Search


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MMsINC code: MMs00479041

Type: Neutral
Formula: C₁₅H₁₁ClN₂

SMILES:

Clc1ccc(N\C(=C\C#N)\c2ccccc2)cc1

InChI:

InChI=1/C15H11ClN2/c16-13-6-8-14(9-7-13)18-15(10-11-17)12-4-2-1-3-5-12/h1-10,18H/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9129 kcal/mol

Physical Properties
Molecular Weight: 254.72 g/mol	logS: -4.63227	SlogP: 4.31658	Reactive groups: 0

Topological Properties
Globularity: 0.145841	Sterimol/B1: 2.47339	Sterimol/B2: 3.05237	Sterimol/B3: 4.05969
Sterimol/B4: 8.5591	Sterimol/L: 12.7319

Surface and Volume Properties
Accessible surface: 474.253	Positive charged surface: 212.8	Negative charged surface: 261.453	Volume: 246
Hydrophobic surface: 382.015	Hydrophilic surface: 92.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.