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PUBCHEM-ZINC03871177

 MMsINC code: MMs03080260
Type: Neutral
Formula: C8H4N4O6
SMILES:   O=C1N=C2C=C(N(O)O)C([N+](=O)[O-])=CC2=NC1=O
InChI:   InChI=1/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2,15-16H

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Potential Energy
Epot(MMFF94)=113.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.142 g/mol  logS: -2.71667  SlogP: -0.9263  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0138343  Sterimol/B1: 2.83216  Sterimol/B2: 2.87211  Sterimol/B3: 2.89735
  Sterimol/B4: 5.42326  Sterimol/L: 12.2717 
 
 Surface and Volume Properties
  Accessible surface: 393.911  Positive charged surface: 155.702  Negative charged surface: 238.209  Volume: 182.75
  Hydrophobic surface: 75.6373  Hydrophilic surface: 318.2737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.