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PUBCHEM-ZINC02568296

 MMsINC code: MMs02902326
Type: Neutral
Formula: C8H2N4O6
SMILES:   O=C1N=C2C(=NC1=O)C=C([N+](=O)[O-])C=C2[N+](=O)[O-]
InChI:   InChI=1/C8H2N4O6/c13-7-8(14)10-6-4(9-7)1-3(11(15)16)2-5(6)12(17)18/h1-2H

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Potential Energy
Epot(MMFF94)=100.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.126 g/mol  logS: -4.17924  SlogP: -0.73  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.77161e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09833  Sterimol/B3: 2.6098
  Sterimol/B4: 6.82272  Sterimol/L: 11.8895 
 
 Surface and Volume Properties
  Accessible surface: 371.333  Positive charged surface: 101.851  Negative charged surface: 269.482  Volume: 172.75
  Hydrophobic surface: 55.0441  Hydrophilic surface: 316.2889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.