MMsINC Database Search


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MMsINC code: MMs03377701

Type: Ionized
Formula: C₁₃H₁₃ClN+

SMILES:

Clc1ccccc1-c1ccccc1C[NH3+]

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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1205 kcal/mol

Physical Properties
Molecular Weight: 218.707 g/mol	logS: -4.18608	SlogP: 3.0153	Reactive groups: 0

Topological Properties
Globularity: 0.2117	Sterimol/B1: 3.54622	Sterimol/B2: 3.62628	Sterimol/B3: 4.86931
Sterimol/B4: 5.77931	Sterimol/L: 12.2145

Surface and Volume Properties
Accessible surface: 424.938	Positive charged surface: 250.622	Negative charged surface: 173.791	Volume: 218.625
Hydrophobic surface: 359.994	Hydrophilic surface: 64.944

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03377700
PUBCHEM-ZINC05764214