IBS-ZINC02273329

MMsINC code: MMs01820945

• Type: Neutral
• Formula: C₉H₁₂N₃+
• SMILES: [n+]1(cc2nc(n(c2cc1)C)C)C
• InChI: InChI=1/C9H12N3/c1-7-10-8-6-11(2)5-4-9(8)12(7)3/h4-6H,1-3H3/q+1

Potential Energy
Epot(MMFF94)=43.1956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.216 g/mol
• logS: -0.30236
• SlogP: 1.42462
• Reactive groups: 0

Topological Properties

• Globularity: 0.0258539
• Sterimol/B1: 2.44406
• Sterimol/B2: 2.51207
• Sterimol/B3: 2.51821
• Sterimol/B4: 5.36904
• Sterimol/L: 11.4116

Surface and Volume Properties

• Accessible surface: 370.92
• Positive charged surface: 305.77
• Negative charged surface: 65.1507
• Volume: 170.5
• Hydrophobic surface: 284.67
• Hydrophilic surface: 86.25

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