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NCID-ZINC01693815

 MMsINC code: MMs02325248
Type: Neutral
Formula: C8H4N2O4
SMILES:   O=C1c2c(NC1=O)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C8H4N2O4/c11-7-5-2-1-4(10(13)14)3-6(5)9-8(7)12/h1-3H,(H,9,11,12)

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Potential Energy
Epot(MMFF94)=63.8214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.13 g/mol  logS: -2.83095  SlogP: 0.7296  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.67602e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09831  Sterimol/B3: 2.98501
  Sterimol/B4: 4.85188  Sterimol/L: 11.6447 
 
 Surface and Volume Properties
  Accessible surface: 341.68  Positive charged surface: 136.586  Negative charged surface: 205.094  Volume: 148.625
  Hydrophobic surface: 124.269  Hydrophilic surface: 217.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules: no related molecules available.