MMsINC Database Search


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MMsINC code: MMs03377670

Type: Neutral
Formula: C₁₃H₁₂ClN

SMILES:

Clc1ccc(cc1)-c1ccccc1CN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5094 kcal/mol

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

Topological Properties
Globularity: 0.148921	Sterimol/B1: 3.19743	Sterimol/B2: 3.47452	Sterimol/B3: 3.60752
Sterimol/B4: 5.0545	Sterimol/L: 13.3546

Surface and Volume Properties
Accessible surface: 425.742	Positive charged surface: 229.487	Negative charged surface: 193.364	Volume: 213.875
Hydrophobic surface: 362.554	Hydrophilic surface: 63.188

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

MMs03377671
PUBCHEM-ZINC05764197