MAYBRIDGE-ZINC02563873

MMsINC code: MMs02159722

• Type: Tautomer
• Formula: C₇H₈N₃+
• SMILES: [nH+]1c(C)c(ccc1N)C#N
• InChI: InChI=1/C7H7N3/c1-5-6(4-8)2-3-7(9)10-5/h2-3H,1H3,(H2,9,10)/p+1

Potential Energy
Epot(MMFF94)=23.4614 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.162 g/mol
• logS: -0.79881
• SlogP: 0.263004
• Reactive groups: 0

Topological Properties

• Globularity: 0.0206817
• Sterimol/B1: 2.37758
• Sterimol/B2: 2.37863
• Sterimol/B3: 2.49938
• Sterimol/B4: 5.84178
• Sterimol/L: 10.3188

Surface and Volume Properties

• Accessible surface: 320.174
• Positive charged surface: 204.951
• Negative charged surface: 115.223
• Volume: 138.125
• Hydrophobic surface: 151.763
• Hydrophilic surface: 168.411

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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