MMsINC Database Search


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MMsINC code: MMs02416054

Type: Neutral
Formula: C₁₃H₁₁ClN+

SMILES:

Clc1ccc(cc1)\C=C/[n+]1ccccc1

InChI:

InChI=1/C13H11ClN/c14-13-6-4-12(5-7-13)8-11-15-9-2-1-3-10-15/h1-11H/q+1/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8155 kcal/mol

Physical Properties
Molecular Weight: 216.691 g/mol	logS: -2.77112	SlogP: 3.2554	Reactive groups: 0

Topological Properties
Globularity: 0.150112	Sterimol/B1: 2.88368	Sterimol/B2: 3.28017	Sterimol/B3: 3.71317
Sterimol/B4: 6.18895	Sterimol/L: 11.3599

Surface and Volume Properties
Accessible surface: 408.033	Positive charged surface: 231.083	Negative charged surface: 176.95	Volume: 212
Hydrophobic surface: 374.196	Hydrophilic surface: 33.837

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.