MMsINC Database Search


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MMsINC code: MMs00046208

Type: Tautomer
Formula: C₁₁H₁₁Cl₂N₂+

SMILES:

Clc1ccc(cc1)Cn1cc[nH+]c1CCl

InChI:

InChI=1/C11H10Cl2N2/c12-7-11-14-5-6-15(11)8-9-1-3-10(13)4-2-9/h1-6H,7-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7025 kcal/mol

Physical Properties
Molecular Weight: 242.129 g/mol	logS: -2.93157	SlogP: 3.2755	Reactive groups: 1

Topological Properties
Globularity: 0.21082	Sterimol/B1: 2.88502	Sterimol/B2: 4.46698	Sterimol/B3: 4.46918
Sterimol/B4: 4.50667	Sterimol/L: 12.5943

Surface and Volume Properties
Accessible surface: 428.199	Positive charged surface: 240.354	Negative charged surface: 187.846	Volume: 219.375
Hydrophobic surface: 277.292	Hydrophilic surface: 150.907

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

MMs00046207
APOLLO-ZINC00161408