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CHEMBRIDGE-ZINC02896454

 MMsINC code: MMs00737892
Type: Neutral
Formula: C8H7N3O4
SMILES:   O=[N+]([O-])c1cc(N\C=C\[N+](=O)[O-])ccc1
InChI:   InChI=1/C8H7N3O4/c12-10(13)5-4-9-7-2-1-3-8(6-7)11(14)15/h1-6,9H/b5-4+

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Potential Energy
Epot(MMFF94)=69.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.161 g/mol  logS: -2.7716  SlogP: 1.7546  Reactive groups: 1
 
 Topological Properties
  Globularity: 8.86763e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09911  Sterimol/B3: 2.56407
  Sterimol/B4: 5.94981  Sterimol/L: 14.256 
 
 Surface and Volume Properties
  Accessible surface: 391.076  Positive charged surface: 144.479  Negative charged surface: 246.598  Volume: 171.875
  Hydrophobic surface: 200.488  Hydrophilic surface: 190.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.