NCID-ZINC01674071

MMsINC code: MMs02309794

• Type: Ionized
• Formula: C₈H₈N₃O₆-
• SMILES: O=C1NC(=O)N(C=C1[N+](=O)[O-])CCCC(=O)[O-]
• InChI: InChI=1/C8H9N3O6/c12-6(13)2-1-3-10-4-5(11(16)17)7(14)9-8(10)15/h4H,1-3H2,(H,12,13)(H,9,14,15)/p-1

Potential Energy
Epot(MMFF94)=-7.33585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 242.167 g/mol
• logS: -1.4733
• SlogP: -1.8136
• Reactive groups: 1

Topological Properties

• Globularity: 0.086009
• Sterimol/B1: 2.82643
• Sterimol/B2: 3.45191
• Sterimol/B3: 3.67767
• Sterimol/B4: 5.18664
• Sterimol/L: 12.8517

Surface and Volume Properties

• Accessible surface: 415.179
• Positive charged surface: 179.275
• Negative charged surface: 235.905
• Volume: 187.25
• Hydrophobic surface: 110.659
• Hydrophilic surface: 304.52

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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