MMsINC Database Search


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MMsINC code: MMs03021662

Type: Neutral
Formula: C₁₂H₁₃Cl₃N₂

SMILES:

Clc1cc(Cl)c(Cl)cc1\N=C\1/N(CCC/1)CC

InChI:

InChI=1/C12H13Cl3N2/c1-2-17-5-3-4-12(17)16-11-7-9(14)8(13)6-10(11)15/h6-7H,2-5H2,1H3/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4032 kcal/mol

Physical Properties
Molecular Weight: 291.609 g/mol	logS: -4.33836	SlogP: 4.7925	Reactive groups: 0

Topological Properties
Globularity: 0.19431	Sterimol/B1: 2.16958	Sterimol/B2: 3.22771	Sterimol/B3: 3.83992
Sterimol/B4: 7.2997	Sterimol/L: 13.1382

Surface and Volume Properties
Accessible surface: 455.733	Positive charged surface: 214.083	Negative charged surface: 241.65	Volume: 249.25
Hydrophobic surface: 419.135	Hydrophilic surface: 36.598

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