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MMsINC code: MMs02346850

Type: Tautomer
Formula: C₁₁H₁₂Cl₂N₂

SMILES:

Clc1cc2nc([nH]c2cc1Cl)C(C)(C)C

InChI:

InChI=1/C11H12Cl2N2/c1-11(2,3)10-14-8-4-6(12)7(13)5-9(8)15-10/h4-5H,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4759 kcal/mol

Physical Properties
Molecular Weight: 243.137 g/mol	logS: -3.87076	SlogP: 4.1672	Reactive groups: 0

Topological Properties
Globularity: 0.0922501	Sterimol/B1: 2.2117	Sterimol/B2: 3.59577	Sterimol/B3: 4.32001
Sterimol/B4: 4.89183	Sterimol/L: 12.6481

Surface and Volume Properties
Accessible surface: 435.751	Positive charged surface: 207.144	Negative charged surface: 228.607	Volume: 218.75
Hydrophobic surface: 351.298	Hydrophilic surface: 84.453

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02346849
NCID-ZINC01722352