APOLLO-ZINC04262658

MMsINC code: MMs00057150

• Type: Neutral
• Formula: C₅H₅N₃
• SMILES: n1cn(cc1C#N)C
• InChI: InChI=1/C5H5N3/c1-8-3-5(2-6)7-4-8/h3-4H,1H3

Potential Energy
Epot(MMFF94)=17.9432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.116 g/mol
• logS: -0.38696
• SlogP: 0.650984
• Reactive groups: 0

Topological Properties

• Globularity: 0.0309936
• Sterimol/B1: 2.09871
• Sterimol/B2: 2.51279
• Sterimol/B3: 2.81587
• Sterimol/B4: 4.13895
• Sterimol/L: 10.1262

Surface and Volume Properties

• Accessible surface: 282.534
• Positive charged surface: 197.698
• Negative charged surface: 84.8353
• Volume: 108.25
• Hydrophobic surface: 151.444
• Hydrophilic surface: 131.09

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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