MMsINC Database Search


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MMsINC code: MMs02139960

Type: Neutral
Formula: C₁₃H₁₂ClN₃

SMILES:

Clc1cccc(N2CCC(CC2)C#N)c1C#N

InChI:

InChI=1/C13H12ClN3/c14-12-2-1-3-13(11(12)9-16)17-6-4-10(8-15)5-7-17/h1-3,10H,4-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9982 kcal/mol

Physical Properties
Molecular Weight: 245.713 g/mol	logS: -3.08374	SlogP: 2.95167	Reactive groups: 0

Topological Properties
Globularity: 0.14033	Sterimol/B1: 2.50331	Sterimol/B2: 3.58511	Sterimol/B3: 3.65245
Sterimol/B4: 6.9942	Sterimol/L: 14.0853

Surface and Volume Properties
Accessible surface: 453.317	Positive charged surface: 238.517	Negative charged surface: 214.801	Volume: 233.125
Hydrophobic surface: 311.048	Hydrophilic surface: 142.269

Pharmacophoric Properties
Hydrogen bond donors: 0	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.