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MMsINC code: MMs03376553

Type: Neutral
Formula: C₁₃H₁₂ClN

SMILES:

Clc1cc(ccc1)-c1cc(ccc1)CN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3678 kcal/mol

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

Topological Properties
Globularity: 0.0265964	Sterimol/B1: 2.45576	Sterimol/B2: 2.53548	Sterimol/B3: 2.94228
Sterimol/B4: 7.73475	Sterimol/L: 12.5125

Surface and Volume Properties
Accessible surface: 435.72	Positive charged surface: 211.141	Negative charged surface: 213.508	Volume: 215.375
Hydrophobic surface: 361.741	Hydrophilic surface: 73.979

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

MMs03376554
PUBCHEM-ZINC05763251