ENAMINE-ZINC01557004

MMsINC code: MMs01242670

• Type: Tautomer
• Formula: C₆H₇Cl₂N₂+
• SMILES: Clc1c(C)c(Cl)c[nH+]c1N
• InChI: InChI=1/C6H6Cl2N2/c1-3-4(7)2-10-6(9)5(3)8/h2H,1H3,(H2,9,10)/p+1

Potential Energy
Epot(MMFF94)=34.7732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.042 g/mol
• logS: -1.76354
• SlogP: 1.69812
• Reactive groups: 0

Topological Properties

• Globularity: 0.0225031
• Sterimol/B1: 2.17973
• Sterimol/B2: 2.49591
• Sterimol/B3: 3.89327
• Sterimol/B4: 5.18229
• Sterimol/L: 9.50591

Surface and Volume Properties

• Accessible surface: 330.543
• Positive charged surface: 179.57
• Negative charged surface: 150.973
• Volume: 146.375
• Hydrophobic surface: 219.381
• Hydrophilic surface: 111.162

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