ACROSORGANICS-ZINC00065185

MMsINC code: MMs00003627

• Type: Tautomer
• Formula: C₅H₅Cl₂N₂+
• SMILES: Clc1cc(Cl)c[nH+]c1N
• InChI: InChI=1/C5H4Cl2N2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)/p+1

Potential Energy
Epot(MMFF94)=28.0194 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.015 g/mol
• logS: -1.60307
• SlogP: 1.3897
• Reactive groups: 0

Topological Properties

• Globularity: 7.91725e-09
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09723
• Sterimol/B3: 3.50031
• Sterimol/B4: 4.85603
• Sterimol/L: 9.84999

Surface and Volume Properties

• Accessible surface: 307.814
• Positive charged surface: 148.843
• Negative charged surface: 158.971
• Volume: 129.625
• Hydrophobic surface: 196.74
• Hydrophilic surface: 111.074

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