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NCID-ZINC04298608

 MMsINC code: MMs02383385
Type: Neutral
Formula: C10H8N2O5
SMILES:   OC(=O)\C=C/C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H8N2O5/c13-9(5-6-10(14)15)11-7-3-1-2-4-8(7)12(16)17/h1-6H,(H,11,13)(H,14,15)/b6-5-

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Potential Energy
Epot(MMFF94)=75.0787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.183 g/mol  logS: -2.87886  SlogP: 1.1741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678174  Sterimol/B1: 2.30678  Sterimol/B2: 2.53048  Sterimol/B3: 3.72173
  Sterimol/B4: 6.60179  Sterimol/L: 12.5073 
 
 Surface and Volume Properties
  Accessible surface: 414.472  Positive charged surface: 193.616  Negative charged surface: 220.856  Volume: 195.5
  Hydrophobic surface: 227.794  Hydrophilic surface: 186.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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
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Ions/Tautomers related molecules: no related molecules available.