NCID-ZINC04707303

MMsINC code: MMs02395384

• Type: Neutral
• Formula: C₇H₈N₃+
• SMILES: [nH+]1c2c([nH]c1)nccc2C
• InChI: InChI=1/C7H7N3/c1-5-2-3-8-7-6(5)9-4-10-7/h2-4H,1H3,(H,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=15.8821 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.162 g/mol
• logS: -1.91958
• SlogP: 0.68542
• Reactive groups: 0

Topological Properties

• Globularity: 0.0227942
• Sterimol/B1: 2.37509
• Sterimol/B2: 2.37526
• Sterimol/B3: 2.39326
• Sterimol/B4: 6.14873
• Sterimol/L: 9.11509

Surface and Volume Properties

• Accessible surface: 311.04
• Positive charged surface: 242.962
• Negative charged surface: 68.078
• Volume: 133.625
• Hydrophobic surface: 185.1
• Hydrophilic surface: 125.94

Pharmacophoric Properties

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