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NCID-ZINC05052953

 MMsINC code: MMs02434279
Type: Neutral
Formula: C8H9N2O6P
SMILES:   P(O)(O)(=O)c1cc([N+](=O)[O-])c(NC(=O)C)cc1
InChI:   InChI=1/C8H9N2O6P/c1-5(11)9-7-3-2-6(17(14,15)16)4-8(7)10(12)13/h2-4H,1H3,(H,9,11)(H2,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.142 g/mol  logS: -1.74456  SlogP: -0.714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384686  Sterimol/B1: 3.01272  Sterimol/B2: 3.02334  Sterimol/B3: 3.4521
  Sterimol/B4: 6.04436  Sterimol/L: 12.9275 
 
 Surface and Volume Properties
  Accessible surface: 426.807  Positive charged surface: 195.523  Negative charged surface: 231.285  Volume: 195.75
  Hydrophobic surface: 178.12  Hydrophilic surface: 248.687
 
 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: no related molecules available.