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CHEMSTAR-ZINC03129777

 MMsINC code: MMs01083595
Type: Neutral
Formula: C8H6N4O6
SMILES:   O=C(N)c1cc(C(=O)N)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C8H6N4O6/c9-7(13)3-1-4(8(10)14)6(12(17)18)2-5(3)11(15)16/h1-2H,(H2,9,13)(H2,10,14)

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Potential Energy
Epot(MMFF94)=77.3314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.158 g/mol  logS: -3.46958  SlogP: -0.2992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429011  Sterimol/B1: 2.80779  Sterimol/B2: 3.01107  Sterimol/B3: 3.32934
  Sterimol/B4: 5.88168  Sterimol/L: 10.6016 
 
 Surface and Volume Properties
  Accessible surface: 390.342  Positive charged surface: 162.318  Negative charged surface: 228.023  Volume: 185.75
  Hydrophobic surface: 64.1698  Hydrophilic surface: 326.1722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.