MMsINC Database Search


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MMsINC code: MMs03377683

Type: Ionized
Formula: C₁₃H₁₃ClN+

SMILES:

Clc1cc(ccc1)-c1ccccc1C[NH3+]

InChI:

InChI=1/C13H12ClN/c14-12-6-3-5-10(8-12)13-7-2-1-4-11(13)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)=37.6437 kcal/mol

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

Topological Properties
Globularity: 0.206267	Sterimol/B1: 3.57456	Sterimol/B2: 3.76545	Sterimol/B3: 4.58453
Sterimol/B4: 5.69393	Sterimol/L: 12.2105

Surface and Volume Properties
Accessible surface: 429.841	Positive charged surface: 245.776	Negative charged surface: 182.968	Volume: 217.875
Hydrophobic surface: 363.135	Hydrophilic surface: 66.706

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

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Parent related molecule:

MMs03377682
PUBCHEM-ZINC05764203