ASINEX-ZINC00493075

MMsINC code: MMs00137238

• Type: Tautomer
• Formula: C₉H₁₀N₃+
• SMILES: [nH+]1c[nH]cc1-c1ccc(N)cc1
• InChI: InChI=1/C9H9N3/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,10H2,(H,11,12)/p+1

Potential Energy
Epot(MMFF94)=36.4379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.2 g/mol
• logS: -2.08077
• SlogP: 1.078
• Reactive groups: 0

Topological Properties

• Globularity: 0.0141059
• Sterimol/B1: 2.097
• Sterimol/B2: 2.43637
• Sterimol/B3: 2.67385
• Sterimol/B4: 4.80447
• Sterimol/L: 12.0512

Surface and Volume Properties

• Accessible surface: 360.32
• Positive charged surface: 280.661
• Negative charged surface: 79.6592
• Volume: 164.5
• Hydrophobic surface: 183.848
• Hydrophilic surface: 176.472

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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