NCID-ZINC04829388

MMsINC code: MMs02410683

• Type: Neutral
• Formula: C₅H₉N₄+
• SMILES: [nH+]1cc(N)c(N)c(N)c1
• InChI: InChI=1/C5H8N4/c6-3-1-9-2-4(7)5(3)8/h1-2H,6-7H2,(H2,8,9)/p+1

Potential Energy
Epot(MMFF94)=71.1393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.155 g/mol
• logS: 0.73501
• SlogP: -0.7527
• Reactive groups: 0

Topological Properties

• Globularity: 0.00473894
• Sterimol/B1: 2.097
• Sterimol/B2: 2.12886
• Sterimol/B3: 2.97368
• Sterimol/B4: 5.44393
• Sterimol/L: 9.26791

Surface and Volume Properties

• Accessible surface: 297.536
• Positive charged surface: 264.833
• Negative charged surface: 32.7028
• Volume: 120.5
• Hydrophobic surface: 66.4133
• Hydrophilic surface: 231.1227

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 0
• 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