PUBCHEM-ZINC05380634

MMsINC code: MMs03252643

• Type: Ionized
• Formula: C₇H₅N₄O₆-3
• SMILES: O=C([O-])C1N=C(N=N1)N(CC(=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C7H8N4O6/c12-3(13)1-11(2-4(14)15)7-8-5(6(16)17)9-10-7/h5H,1-2H2,(H,12,13)(H,14,15)(H,16,17)/p-3/t5-/m1/s1

Potential Energy
Epot(MMFF94)=110.932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 241.139 g/mol
• logS: -0.64571
• SlogP: -5.314
• Reactive groups: 0

Topological Properties

• Globularity: 0.132249
• Sterimol/B1: 2.72002
• Sterimol/B2: 3.52095
• Sterimol/B3: 3.66259
• Sterimol/B4: 6.22463
• Sterimol/L: 12.3776

Surface and Volume Properties

• Accessible surface: 398.549
• Positive charged surface: 147.161
• Negative charged surface: 251.388
• Volume: 178.75
• Hydrophobic surface: 80.9344
• Hydrophilic surface: 317.6146

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 6
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0