MMsINC Database Search


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MMsINC code: MMs02309058

Type: Neutral
Formula: C₁₃H₁₂ClN

SMILES:

Clc1ccccc1CCc1ccncc1

InChI:

InChI=1/C13H12ClN/c14-13-4-2-1-3-12(13)6-5-11-7-9-15-10-8-11/h1-4,7-10H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9034 kcal/mol

Physical Properties
Molecular Weight: 217.699 g/mol	logS: -3.03888	SlogP: 3.52014	Reactive groups: 0

Topological Properties
Globularity: 0.031533	Sterimol/B1: 2.43757	Sterimol/B2: 2.74886	Sterimol/B3: 2.758
Sterimol/B4: 5.91689	Sterimol/L: 13.5428

Surface and Volume Properties
Accessible surface: 427.387	Positive charged surface: 246.526	Negative charged surface: 180.861	Volume: 215.5
Hydrophobic surface: 410.803	Hydrophilic surface: 16.584

Pharmacophoric Properties
Hydrogen bond donors: 0	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.