IFLAB-ZINC01758230

MMsINC code: MMs01985471

• Type: Tautomer
• Formula: C₇H₁₁Cl₃N₂
• SMILES: ClC(Cl)(Cl)C(=N)N1CCCCC1
• InChI: InChI=1/C7H11Cl3N2/c8-7(9,10)6(11)12-4-2-1-3-5-12/h11H,1-5H2/b11-6-

Potential Energy
Epot(MMFF94)=64.3492 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 229.538 g/mol
• logS: -3.01979
• SlogP: 3.23967
• Reactive groups: 1

Topological Properties

• Globularity: 0.181405
• Sterimol/B1: 3.38522
• Sterimol/B2: 3.50603
• Sterimol/B3: 3.552
• Sterimol/B4: 4.2665
• Sterimol/L: 10.9974

Surface and Volume Properties

• Accessible surface: 374.617
• Positive charged surface: 173.68
• Negative charged surface: 200.937
• Volume: 186.625
• Hydrophobic surface: 167.91
• Hydrophilic surface: 206.707

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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