NCID-ZINC01687797

MMsINC code: MMs02320460

• Type: Neutral
• Formula: C₄H₄N₆
• SMILES: [nH]1c2c(nc1)nnnc2N
• InChI: InChI=1/C4H4N6/c5-3-2-4(7-1-6-2)9-10-8-3/h1H,(H3,5,6,7,8,9)

Potential Energy
Epot(MMFF94)=10.2401 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.118 g/mol
• logS: -0.85616
• SlogP: -0.6699
• Reactive groups: 0

Topological Properties

• Globularity: 2.59124e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09936
• Sterimol/B3: 2.87768
• Sterimol/B4: 4.61726
• Sterimol/L: 9.02544

Surface and Volume Properties

• Accessible surface: 275.304
• Positive charged surface: 161.837
• Negative charged surface: 83.706
• Volume: 110
• Hydrophobic surface: 98.5628
• Hydrophilic surface: 176.7412

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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