MMsINC Database Search


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MMsINC code: MMs02241814

Type: Neutral
Formula: C₁₃H₁₃ClN+

SMILES:

Clc1ccccc1C[n+]1cc(ccc1)C

InChI:

InChI=1/C13H13ClN/c1-11-5-4-8-15(9-11)10-12-6-2-3-7-13(12)14/h2-9H,10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5457 kcal/mol

Physical Properties
Molecular Weight: 218.707 g/mol	logS: -2.65902	SlogP: 3.25062	Reactive groups: 0

Topological Properties
Globularity: 0.140942	Sterimol/B1: 2.47374	Sterimol/B2: 2.67081	Sterimol/B3: 4.2515
Sterimol/B4: 6.33629	Sterimol/L: 11.8162

Surface and Volume Properties
Accessible surface: 423.858	Positive charged surface: 243.756	Negative charged surface: 180.102	Volume: 216.25
Hydrophobic surface: 396.018	Hydrophilic surface: 27.84

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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Ions/Tautomers related molecules: no related molecules available.