NCID-ZINC01620961

MMsINC code: MMs02268918

• Type: Neutral
• Formula: C₅H₆N₅+
• SMILES: [nH+]1c2c([nH]c1)cnnc2N
• InChI: InChI=1/C5H5N5/c6-5-4-3(1-9-10-5)7-2-8-4/h1-2H,(H2,6,10)(H,7,8)/p+1

Potential Energy
Epot(MMFF94)=28.76 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.138 g/mol
• logS: -0.54701
• SlogP: -0.6458
• Reactive groups: 0

Topological Properties

• Globularity: 1.63928e-08
• Sterimol/B1: 2.09717
• Sterimol/B2: 2.09738
• Sterimol/B3: 2.34052
• Sterimol/B4: 5.80477
• Sterimol/L: 9.13632

Surface and Volume Properties

• Accessible surface: 291.784
• Positive charged surface: 231.404
• Negative charged surface: 60.3793
• Volume: 122.25
• Hydrophobic surface: 43.3925
• Hydrophilic surface: 248.3915

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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