NCID-ZINC05809935

MMsINC code: MMs02499682

• Type: Neutral
• Formula: C₇H₈N₃+
• SMILES: [NH3+]C1N=Nc2c1cccc2
• InChI: InChI=1/C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4,7H,8H2/p+1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=14.4317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.162 g/mol
• logS: -1.12392
• SlogP: 1.1199
• Reactive groups: 0

Topological Properties

• Globularity: 0.0769447
• Sterimol/B1: 2.50052
• Sterimol/B2: 2.77756
• Sterimol/B3: 2.94484
• Sterimol/B4: 5.32374
• Sterimol/L: 9.85759

Surface and Volume Properties

• Accessible surface: 307.603
• Positive charged surface: 185.037
• Negative charged surface: 122.566
• Volume: 133
• Hydrophobic surface: 213.29
• Hydrophilic surface: 94.313

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1