ASINEX-ZINC03909527

MMsINC code: MMs00294515

• Type: Neutral
• Formula: C₅H₄N₄O₆
• SMILES: OC(=O)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]
• InChI: InChI=1/C5H4N4O6/c10-4(11)2-7-1-3(8(12)13)6-5(7)9(14)15/h1H,2H2,(H,10,11)

Potential Energy
Epot(MMFF94)=63.9668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 216.109 g/mol
• logS: -2.37241
• SlogP: 0.0505
• Reactive groups: 0

Topological Properties

• Globularity: 0.0970404
• Sterimol/B1: 2.56163
• Sterimol/B2: 2.67131
• Sterimol/B3: 3.61903
• Sterimol/B4: 6.15481
• Sterimol/L: 11.4143

Surface and Volume Properties

• Accessible surface: 361.349
• Positive charged surface: 131.216
• Negative charged surface: 230.133
• Volume: 150.875
• Hydrophobic surface: 53.5605
• Hydrophilic surface: 307.7885

Pharmacophoric Properties

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