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PUBCHEM-ZINC06524143

 MMsINC code: MMs03782232
Type: Neutral
Formula: C7H9N2O6P
SMILES:   P(O)(O)(=O)\C=C\N1C=C(CO)C(=O)NC1=O
InChI:   InChI=1/C7H9N2O6P/c10-4-5-3-9(1-2-16(13,14)15)7(12)8-6(5)11/h1-3,10H,4H2,(H,8,11,12)(H2,13,14,15)/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-41.5236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.131 g/mol  logS: 0.51609  SlogP: -2.0069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431402  Sterimol/B1: 3.00436  Sterimol/B2: 3.17798  Sterimol/B3: 4.61921
  Sterimol/B4: 5.16856  Sterimol/L: 12.3722 
 
 Surface and Volume Properties
  Accessible surface: 413.795  Positive charged surface: 216.264  Negative charged surface: 197.531  Volume: 185.75
  Hydrophobic surface: 90.1212  Hydrophilic surface: 323.6738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.