NCID-ZINC04877237

MMsINC code: MMs02411343

• Type: Neutral
• Formula: C₆H₆N₄
• SMILES: [nH]1c2c(nc1)c(ncc2)N
• InChI: InChI=1/C6H6N4/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H2,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=23.7743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.142 g/mol
• logS: -0.57858
• SlogP: 0.5401
• Reactive groups: 0

Topological Properties

• Globularity: 3.62101e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09823
• Sterimol/B3: 2.55382
• Sterimol/B4: 5.51313
• Sterimol/L: 8.90287

Surface and Volume Properties

• Accessible surface: 296.067
• Positive charged surface: 229.141
• Negative charged surface: 66.9257
• Volume: 123.875
• Hydrophobic surface: 158.79
• Hydrophilic surface: 137.277

Pharmacophoric Properties

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