NCID-ZINC01708756

MMsINC code: MMs02336529

• Type: Tautomer
• Formula: C₅H₉N₄+
• SMILES: [nH+]1c(N)c(N)ccc1N
• InChI: InChI=1/C5H8N4/c6-3-1-2-4(7)9-5(3)8/h1-2H,6H2,(H4,7,8,9)/p+1

Potential Energy
Epot(MMFF94)=35.4168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.155 g/mol
• logS: 0.11249
• SlogP: -0.7527
• Reactive groups: 0

Topological Properties

• Globularity: 3.25152e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.0975
• Sterimol/B3: 2.51994
• Sterimol/B4: 5.73674
• Sterimol/L: 9.45179

Surface and Volume Properties

• Accessible surface: 300.238
• Positive charged surface: 229.526
• Negative charged surface: 70.7121
• Volume: 122.375
• Hydrophobic surface: 81.4138
• Hydrophilic surface: 218.8242

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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