PUBCHEM-ZINC01442832

MMsINC code: MMs02806125

• Type: Neutral
• Formula: C₁₀H₉N₃
• SMILES: n1cc(cc2c1cccc2)C(N)=N
• InChI: InChI=1/C10H9N3/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-6H,(H3,11,12)

Potential Energy
Epot(MMFF94)=38.9896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.203 g/mol
• logS: -2.4263
• SlogP: 1.51887
• Reactive groups: 0

Topological Properties

• Globularity: 1.01139e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09824
• Sterimol/B3: 3.01117
• Sterimol/B4: 4.82104
• Sterimol/L: 12.1134

Surface and Volume Properties

• Accessible surface: 361.369
• Positive charged surface: 218.812
• Negative charged surface: 137.021
• Volume: 169
• Hydrophobic surface: 228.895
• Hydrophilic surface: 132.474

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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