TYGER-ZINC01442826

MMsINC code: MMs03950180

• Type: Neutral
• Formula: C₁₀H₉N₃
• SMILES: n1c2c(ccc1C(N)=N)cccc2
• InChI: InChI=1/C10H9N3/c11-10(12)9-6-5-7-3-1-2-4-8(7)13-9/h1-6H,(H3,11,12)

Potential Energy
Epot(MMFF94)=49.0712 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.203 g/mol
• logS: -2.57922
• SlogP: 1.51887
• Reactive groups: 0

Topological Properties

• Globularity: 1.1417e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09804
• Sterimol/B3: 4.15795
• Sterimol/B4: 4.29228
• Sterimol/L: 11.7003

Surface and Volume Properties

• Accessible surface: 361.592
• Positive charged surface: 201.323
• Negative charged surface: 154.733
• Volume: 168
• Hydrophobic surface: 225.15
• Hydrophilic surface: 136.442

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