ASINEX-ZINC04832881

MMsINC code: MMs00375838

• Type: Ionized
• Formula: C₅H₇N₅O₄-2
• SMILES: O=C([O-])CN(CC(=O)[O-])C1NN=NN1
• InChI: InChI=1/C5H9N5O4/c11-3(12)1-10(2-4(13)14)5-6-8-9-7-5/h5H,1-2H2,(H,6,9)(H,7,8)(H,11,12)(H,13,14)/p-2

Potential Energy
Epot(MMFF94)=43.5058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 201.142 g/mol
• logS: 0.97966
• SlogP: -4.4532
• Reactive groups: 0

Topological Properties

• Globularity: 0.215216
• Sterimol/B1: 2.65708
• Sterimol/B2: 3.08654
• Sterimol/B3: 3.40108
• Sterimol/B4: 5.88869
• Sterimol/L: 9.64597

Surface and Volume Properties

• Accessible surface: 345.701
• Positive charged surface: 139.129
• Negative charged surface: 206.571
• Volume: 152.75
• Hydrophobic surface: 136.527
• Hydrophilic surface: 209.174

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 4
• 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: 0