CHEMDIV-ZINC06369911

MMsINC code: MMs00998506

• Type: Neutral
• Formula: C₇H₈N₃+
• SMILES: [nH+]1c2ncccc2[nH]c1C
• InChI: InChI=1/C7H7N3/c1-5-9-6-3-2-4-8-7(6)10-5/h2-4H,1H3,(H,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=13.2177 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.162 g/mol
• logS: -1.7514
• SlogP: 0.68542
• Reactive groups: 0

Topological Properties

• Globularity: 0.0155727
• Sterimol/B1: 2.09856
• Sterimol/B2: 2.52765
• Sterimol/B3: 3.5352
• Sterimol/B4: 3.80251
• Sterimol/L: 10.4281

Surface and Volume Properties

• Accessible surface: 317.18
• Positive charged surface: 228.188
• Negative charged surface: 88.9915
• Volume: 132.75
• Hydrophobic surface: 212.077
• Hydrophilic surface: 105.103

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