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PUBCHEM-ZINC05159748

 MMsINC code: MMs03215531
Type: Neutral
Formula: C9H11N2O7P
SMILES:   P(OCc1c2c(OC(=O)NC2O)c(nc1)C)(O)(O)=O
InChI:   InChI=1/C9H11N2O7P/c1-4-7-6(8(12)11-9(13)18-7)5(2-10-4)3-17-19(14,15)16/h2,8,12H,3H2,1H3,(H,11,13)(H2,14,15,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-55.6787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.168 g/mol  logS: -0.39844  SlogP: -0.61608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488504  Sterimol/B1: 2.48203  Sterimol/B2: 3.12147  Sterimol/B3: 3.35725
  Sterimol/B4: 7.13752  Sterimol/L: 13.4542 
 
 Surface and Volume Properties
  Accessible surface: 465.935  Positive charged surface: 287.412  Negative charged surface: 178.523  Volume: 218.75
  Hydrophobic surface: 176.798  Hydrophilic surface: 289.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03215532
PUBCHEM-ZINC05159748