CHEMBLOCK-ZINC00112427

MMsINC code: MMs00499720

• Type: Ionized
• Formula: C₇H₈N₃O₄-
• SMILES: O=C([O-])c1n(CC)c(nc1[N+](=O)[O-])C
• InChI: InChI=1/C7H9N3O4/c1-3-9-4(2)8-6(10(13)14)5(9)7(11)12/h3H2,1-2H3,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=22.8782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 198.158 g/mol
• logS: -1.68687
• SlogP: -0.25048
• Reactive groups: 0

Topological Properties

• Globularity: 0.124839
• Sterimol/B1: 2.5925
• Sterimol/B2: 3.35404
• Sterimol/B3: 3.42869
• Sterimol/B4: 6.03154
• Sterimol/L: 10.3139

Surface and Volume Properties

• Accessible surface: 360.221
• Positive charged surface: 164.437
• Negative charged surface: 195.785
• Volume: 163.125
• Hydrophobic surface: 159.111
• Hydrophilic surface: 201.11

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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