APOLLO-ZINC04262658

MMsINC code: MMs00057151

• Type: Tautomer
• Formula: C₅H₆N₃+
• SMILES: [nH+]1cn(cc1C#N)C
• InChI: InChI=1/C5H5N3/c1-8-3-5(2-6)7-4-8/h3-4H,1H3/p+1

Potential Energy
Epot(MMFF94)=18.1795 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 108.124 g/mol
• logS: -0.36257
• SlogP: 0.070084
• Reactive groups: 0

Topological Properties

• Globularity: 0.0296177
• Sterimol/B1: 2.36492
• Sterimol/B2: 2.39515
• Sterimol/B3: 3.04714
• Sterimol/B4: 4.025
• Sterimol/L: 10.1029

Surface and Volume Properties

• Accessible surface: 287.032
• Positive charged surface: 233.934
• Negative charged surface: 53.0981
• Volume: 111.875
• Hydrophobic surface: 95.968
• Hydrophilic surface: 191.064

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