MDPI-ZINC03845244

MMsINC code: MMs02178541

• Type: Neutral
• Formula: C₈H₈N₂O₄
• SMILES: OC(=O)Cc1ccc(N)cc1[N+](=O)[O-]
• InChI: InChI=1/C8H8N2O4/c9-6-2-1-5(3-8(11)12)7(4-6)10(13)14/h1-2,4H,3,9H2,(H,11,12)

Potential Energy
Epot(MMFF94)=52.3387 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.162 g/mol
• logS: -1.92686
• SlogP: 0.80407
• Reactive groups: 0

Topological Properties

• Globularity: 0.0851563
• Sterimol/B1: 2.50521
• Sterimol/B2: 2.70174
• Sterimol/B3: 3.48192
• Sterimol/B4: 6.38905
• Sterimol/L: 11.3856

Surface and Volume Properties

• Accessible surface: 363.168
• Positive charged surface: 194.478
• Negative charged surface: 168.69
• Volume: 163.125
• Hydrophobic surface: 147.751
• Hydrophilic surface: 215.417

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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