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MMsINC code: MMs02318817

Type: Tautomer
Formula: C₁₁H₁₄Cl₂N+

SMILES:

ClC1Cc2c(cccc2)C1[NH2+]CCCl

InChI:

InChI=1/C11H13Cl2N/c12-5-6-14-11-9-4-2-1-3-8(9)7-10(11)13/h1-4,10-11,14H,5-7H2/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5013 kcal/mol

Physical Properties
Molecular Weight: 231.146 g/mol	logS: -2.81542	SlogP: 2.20877	Reactive groups: 1

Topological Properties
Globularity: 0.0731067	Sterimol/B1: 2.66209	Sterimol/B2: 3.06231	Sterimol/B3: 3.26331
Sterimol/B4: 7.16333	Sterimol/L: 12.7408

Surface and Volume Properties
Accessible surface: 433.684	Positive charged surface: 220.642	Negative charged surface: 213.041	Volume: 215.625
Hydrophobic surface: 279.835	Hydrophilic surface: 153.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02318816
NCID-ZINC01685671