NCID-ZINC01696773

MMsINC code: MMs02327491

• Type: Tautomer
• Formula: C₆H₈N₄+2
• SMILES: [nH+]1c2[nH+]c[nH]c2c(N)cc1
• InChI: InChI=1/C6H6N4/c7-4-1-2-8-6-5(4)9-3-10-6/h1-3H,(H3,7,8,9,10)/p+2

Potential Energy
Epot(MMFF94)=45.3809 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.158 g/mol
• logS: -1.4556
• SlogP: -0.6217
• Reactive groups: 0

Topological Properties

• Globularity: 9.26566e-09
• Sterimol/B1: 2.09713
• Sterimol/B2: 2.09742
• Sterimol/B3: 3.66481
• Sterimol/B4: 4.64005
• Sterimol/L: 9.29913

Surface and Volume Properties

• Accessible surface: 304.715
• Positive charged surface: 269.114
• Negative charged surface: 35.6017
• Volume: 129
• Hydrophobic surface: 91.3274
• Hydrophilic surface: 213.3876

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 4
• 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