NCID-ZINC01761936

MMsINC code: MMs02367852

• Type: Neutral
• Formula: C₅H₅N₄+
• SMILES: [nH+]1c2nccnc2[nH]c1
• InChI: InChI=1/C5H4N4/c1-2-7-5-4(6-1)8-3-9-5/h1-3H,(H,6,7,8,9)/p+1

Potential Energy
Epot(MMFF94)=24.0293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.123 g/mol
• logS: -1.73803
• SlogP: -0.228
• Reactive groups: 0

Topological Properties

• Globularity: 1.76538e-08
• Sterimol/B1: 2.0973
• Sterimol/B2: 2.09733
• Sterimol/B3: 2.65612
• Sterimol/B4: 4.0629
• Sterimol/L: 9.353

Surface and Volume Properties

• Accessible surface: 273.646
• Positive charged surface: 229.66
• Negative charged surface: 43.9855
• Volume: 111
• Hydrophobic surface: 115.917
• Hydrophilic surface: 157.729

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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