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PUBCHEM-ZINC06523349

 MMsINC code: MMs03781479
Type: Neutral
Formula: C7H9N2O5P
SMILES:   P(O)(O)(=O)\C=C\N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C7H9N2O5P/c1-5-4-9(2-3-15(12,13)14)7(11)8-6(5)10/h2-4H,1H3,(H,8,10,11)(H2,12,13,14)/b3-2+

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Potential Energy
Epot(MMFF94)=-38.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.132 g/mol  logS: 0.30619  SlogP: -0.9793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342259  Sterimol/B1: 2.23712  Sterimol/B2: 2.7986  Sterimol/B3: 3.31314
  Sterimol/B4: 6.41277  Sterimol/L: 12.3352 
 
 Surface and Volume Properties
  Accessible surface: 401.538  Positive charged surface: 189.625  Negative charged surface: 211.913  Volume: 180.125
  Hydrophobic surface: 129.922  Hydrophilic surface: 271.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.