CHEMBLOCK-ZINC04742561

MMsINC code: MMs00575467

• Type: Neutral
• Formula: C₇H₆ClN₃
• SMILES: Clc1nc2c(n1N)cccc2
• InChI: InChI=1/C7H6ClN3/c8-7-10-5-3-1-2-4-6(5)11(7)9/h1-4H,9H2

Potential Energy
Epot(MMFF94)=27.6718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.599 g/mol
• logS: -3.12054
• SlogP: 1.4035
• Reactive groups: 0

Topological Properties

• Globularity: 0.0137091
• Sterimol/B1: 2.15279
• Sterimol/B2: 2.15492
• Sterimol/B3: 3.68353
• Sterimol/B4: 4.02779
• Sterimol/L: 10.6073

Surface and Volume Properties

• Accessible surface: 336.757
• Positive charged surface: 150.801
• Negative charged surface: 185.956
• Volume: 143.5
• Hydrophobic surface: 235.86
• Hydrophilic surface: 100.897

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