NCID-ZINC01692680

MMsINC code: MMs02324303

• Type: Neutral
• Formula: C₆H₄N₂O₄
• SMILES: OC(=O)c1cccnc1[N+](=O)[O-]
• InChI: InChI=1/C6H4N2O4/c9-6(10)4-2-1-3-7-5(4)8(11)12/h1-3H,(H,9,10)

Potential Energy
Epot(MMFF94)=53.3582 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.108 g/mol
• logS: -1.19763
• SlogP: 0.688
• Reactive groups: 0

Topological Properties

• Globularity: 0.0230038
• Sterimol/B1: 2.56991
• Sterimol/B2: 2.66673
• Sterimol/B3: 2.90721
• Sterimol/B4: 5.75893
• Sterimol/L: 9.22431

Surface and Volume Properties

• Accessible surface: 313.303
• Positive charged surface: 154.548
• Negative charged surface: 158.755
• Volume: 130.375
• Hydrophobic surface: 128.832
• Hydrophilic surface: 184.471

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