MMsINC Database Search


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MMsINC code: MMs03379875

Type: Neutral
Formula: C₁₃H₁₂ClN

SMILES:

Clc1ccccc1-c1ccc(cc1)CN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5451 kcal/mol

Physical Properties
Molecular Weight: 217.699 g/mol	logS: -4.21047	SlogP: 3.7321	Reactive groups: 0

Topological Properties
Globularity: 0.0541897	Sterimol/B1: 2.3707	Sterimol/B2: 2.42901	Sterimol/B3: 3.57782
Sterimol/B4: 5.74704	Sterimol/L: 13.9671

Surface and Volume Properties
Accessible surface: 430.659	Positive charged surface: 236.431	Negative charged surface: 190.328	Volume: 212.625
Hydrophobic surface: 357.949	Hydrophilic surface: 72.71

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

MMs03379876
PUBCHEM-ZINC05766911