ENAMINE-ZINC00039693

MMsINC code: MMs01222288

• Type: Neutral
• Formula: C₈H₁₀N₃+
• SMILES: [nH+]1c2c([nH]c1NC)cccc2
• InChI: InChI=1/C8H9N3/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,9,10,11)/p+1

Potential Energy
Epot(MMFF94)=-13.3886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.189 g/mol
• logS: -2.17839
• SlogP: 1.0237
• Reactive groups: 0

Topological Properties

• Globularity: 0.0113927
• Sterimol/B1: 2.38724
• Sterimol/B2: 2.38896
• Sterimol/B3: 3.61787
• Sterimol/B4: 4.3444
• Sterimol/L: 11.7474

Surface and Volume Properties

• Accessible surface: 347.949
• Positive charged surface: 261.526
• Negative charged surface: 86.4229
• Volume: 152
• Hydrophobic surface: 246.229
• Hydrophilic surface: 101.72

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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