CHEMBLOCK-ZINC00128858

MMsINC code: MMs00500801

• Type: Neutral
• Formula: C₈H₆ClN₄-
• SMILES: Clc1ccc(cc1)Cc1nnn[n-]1
• InChI: InChI=1/C8H6ClN4/c9-7-3-1-6(2-4-7)5-8-10-12-13-11-8/h1-4H,5H2/q-1

Potential Energy
Epot(MMFF94)=25.0136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 193.617 g/mol
• logS: -1.72889
• SlogP: 1.07297
• Reactive groups: 0

Topological Properties

• Globularity: 0.133742
• Sterimol/B1: 2.43379
• Sterimol/B2: 2.89434
• Sterimol/B3: 3.77544
• Sterimol/B4: 4.85322
• Sterimol/L: 12.182

Surface and Volume Properties

• Accessible surface: 368.216
• Positive charged surface: 124.211
• Negative charged surface: 244.005
• Volume: 166.75
• Hydrophobic surface: 247.939
• Hydrophilic surface: 120.277

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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