MMsINC Database Search


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MMsINC code: MMs03377700

Type: Neutral
Formula: C₁₃H₁₂ClN

SMILES:

Clc1ccccc1-c1ccccc1CN

InChI:

InChI=1/C13H12ClN/c14-13-8-4-3-7-12(13)11-6-2-1-5-10(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)=61.3125 kcal/mol

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

Topological Properties
Globularity: 0.182936	Sterimol/B1: 3.51079	Sterimol/B2: 3.60927	Sterimol/B3: 4.46259
Sterimol/B4: 5.01281	Sterimol/L: 12.1469

Surface and Volume Properties
Accessible surface: 414.719	Positive charged surface: 222.144	Negative charged surface: 191.191	Volume: 214.375
Hydrophobic surface: 357.032	Hydrophilic surface: 57.687

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

MMs03377701
PUBCHEM-ZINC05764214