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NCID-ZINC01715573

 MMsINC code: MMs02341404
Type: Neutral
Formula: C8H4N2O8
SMILES:   OC(=O)c1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C8H4N2O8/c11-7(12)3-1-4(9(15)16)6(8(13)14)5(2-3)10(17)18/h1-2H,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=50.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.126 g/mol  logS: -2.90414  SlogP: 0.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259214  Sterimol/B1: 2.77227  Sterimol/B2: 2.96683  Sterimol/B3: 3.99846
  Sterimol/B4: 6.68365  Sterimol/L: 11.7264 
 
 Surface and Volume Properties
  Accessible surface: 387.902  Positive charged surface: 136.795  Negative charged surface: 251.107  Volume: 176.75
  Hydrophobic surface: 74.534  Hydrophilic surface: 313.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02341405
NCID-ZINC01715573