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PUBCHEM-ZINC06092168

 MMsINC code: MMs03538279
Type: Neutral
Formula: C6H5N2O8P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(O)(O)=O
InChI:   InChI=1/C6H5N2O8P/c9-7(10)4-1-2-6(16-17(13,14)15)5(3-4)8(11)12/h1-3H,(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=1.14432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.086 g/mol  logS: -2.45812  SlogP: -0.0957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449941  Sterimol/B1: 2.42253  Sterimol/B2: 2.48106  Sterimol/B3: 3.60784
  Sterimol/B4: 6.69055  Sterimol/L: 12.4133 
 
 Surface and Volume Properties
  Accessible surface: 392.482  Positive charged surface: 125.056  Negative charged surface: 267.426  Volume: 174.75
  Hydrophobic surface: 101.364  Hydrophilic surface: 291.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.