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PUBCHEM-ZINC05159748

 MMsINC code: MMs03215532
Type: Ionized
Formula: C9H9N2O7P-2
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)/p-2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-45.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.152 g/mol  logS: -0.54148  SlogP: -1.88008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607068  Sterimol/B1: 3.21355  Sterimol/B2: 3.54306  Sterimol/B3: 3.98446
  Sterimol/B4: 6.29298  Sterimol/L: 12.4007 
 
 Surface and Volume Properties
  Accessible surface: 424.311  Positive charged surface: 213.963  Negative charged surface: 210.348  Volume: 213.375
  Hydrophobic surface: 178.254  Hydrophilic surface: 246.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs03215531
PUBCHEM-ZINC05159748