ENAMINE-ZINC02527976

MMsINC code: MMs01251606

• Type: Neutral
• Formula: C₅H₄N₂O₄
• SMILES: OC(=O)c1[nH]cc([N+](=O)[O-])c1
• InChI: InChI=1/C5H4N2O4/c8-5(9)4-1-3(2-6-4)7(10)11/h1-2,6H,(H,8,9)

Potential Energy
Epot(MMFF94)=18.9061 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.097 g/mol
• logS: -0.74065
• SlogP: 0.6211
• Reactive groups: 0

Topological Properties

• Globularity: 1.65607e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09778
• Sterimol/B3: 2.5898
• Sterimol/B4: 4.48559
• Sterimol/L: 10.9535

Surface and Volume Properties

• Accessible surface: 306.647
• Positive charged surface: 127.396
• Negative charged surface: 179.252
• Volume: 120.375
• Hydrophobic surface: 63.2229
• Hydrophilic surface: 243.4241

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