CHEMDIV-ZINC00077202

MMsINC code: MMs00830977

• Type: Neutral
• Formula: C₉H₁₀N₃+
• SMILES: [nH+]1ccn(c1)-c1ccc(N)cc1
• InChI: InChI=1/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H2/p+1

Potential Energy
Epot(MMFF94)=39.9152 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.2 g/mol
• logS: -1.40346
• SlogP: 0.8736
• Reactive groups: 0

Topological Properties

• Globularity: 3.65052e-06
• Sterimol/B1: 2.09855
• Sterimol/B2: 2.10479
• Sterimol/B3: 2.44344
• Sterimol/B4: 4.86953
• Sterimol/L: 12.1909

Surface and Volume Properties

• Accessible surface: 354.484
• Positive charged surface: 280.126
• Negative charged surface: 74.3586
• Volume: 166.5
• Hydrophobic surface: 178.415
• Hydrophilic surface: 176.069

Pharmacophoric Properties

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