ASINEX-ZINC01592098

MMsINC code: MMs00255382

• Type: Ionized
• Formula: C₅H₈N₃O₂-
• SMILES: O=C([O-])CNC=1NCCN=1
• InChI: InChI=1/C5H9N3O2/c9-4(10)3-8-5-6-1-2-7-5/h1-3H2,(H,9,10)(H2,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=3.6542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.138 g/mol
• logS: -0.10423
• SlogP: -2.7149
• Reactive groups: 0

Topological Properties

• Globularity: 0.0446469
• Sterimol/B1: 2.37925
• Sterimol/B2: 2.37998
• Sterimol/B3: 2.73625
• Sterimol/B4: 3.66913
• Sterimol/L: 10.8405

Surface and Volume Properties

• Accessible surface: 320.546
• Positive charged surface: 230.627
• Negative charged surface: 89.9187
• Volume: 128.75
• Hydrophobic surface: 145.454
• Hydrophilic surface: 175.092

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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