ASINEX-ZINC00911805

MMsINC code: MMs00216668

• Type: Tautomer
• Formula: C₈H₆Cl₂N₂
• SMILES: Clc1cc(Cl)cc2[nH]c(nc12)C
• InChI: InChI=1/C8H6Cl2N2/c1-4-11-7-3-5(9)2-6(10)8(7)12-4/h2-3H,1H3,(H,11,12)

Potential Energy
Epot(MMFF94)=23.8455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 201.056 g/mol
• logS: -3.26545
• SlogP: 3.17812
• Reactive groups: 0

Topological Properties

• Globularity: 0.0140914
• Sterimol/B1: 2.09849
• Sterimol/B2: 2.51194
• Sterimol/B3: 4.0654
• Sterimol/B4: 5.06601
• Sterimol/L: 11.4897

Surface and Volume Properties

• Accessible surface: 370.078
• Positive charged surface: 153.409
• Negative charged surface: 216.669
• Volume: 166.625
• Hydrophobic surface: 326.506
• Hydrophilic surface: 43.572

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