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NCID-ZINC05084929

 MMsINC code: MMs02438607
Type: Neutral
Formula: C12H12N2O7P2
SMILES:   P(O)(O)(=O)c1ccc(N=[N+]([O-])c2ccc(P(O)(O)=O)cc2)cc1
InChI:   InChI=1/C12H12N2O7P2/c15-14(10-3-7-12(8-4-10)23(19,20)21)13-9-1-5-11(6-2-9)22(16,17)18/h1-8H,(H2,16,17,18)(H2,19,20,21)/b14-13-

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Potential Energy
Epot(MMFF94)=-4.54309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.183 g/mol  logS: -2.33097  SlogP: -0.9221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235282  Sterimol/B1: 3.04234  Sterimol/B2: 3.0587  Sterimol/B3: 3.39005
  Sterimol/B4: 4.77935  Sterimol/L: 18.1418 
 
 Surface and Volume Properties
  Accessible surface: 557.273  Positive charged surface: 250.28  Negative charged surface: 306.993  Volume: 277.25
  Hydrophobic surface: 261.479  Hydrophilic surface: 295.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.