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PUBCHEM-ZINC06234797

 MMsINC code: MMs03628327
Type: Neutral
Formula: C9H13N2O8P
SMILES:   P(OCC1OC(CC1O)C1=CNC(=O)NC1=O)(O)(O)=O
InChI:   InChI=1/C9H13N2O8P/c12-5-1-6(4-2-10-9(14)11-8(4)13)19-7(5)3-18-20(15,16)17/h2,5-7,12H,1,3H2,(H2,15,16,17)(H2,10,11,13,14)/t5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=-58.9014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.183 g/mol  logS: -0.29839  SlogP: -2.7328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110945  Sterimol/B1: 2.5299  Sterimol/B2: 3.9078  Sterimol/B3: 4.92443
  Sterimol/B4: 6.05107  Sterimol/L: 14.7894 
 
 Surface and Volume Properties
  Accessible surface: 490.722  Positive charged surface: 289.942  Negative charged surface: 200.781  Volume: 233.125
  Hydrophobic surface: 138.717  Hydrophilic surface: 352.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03628328
PUBCHEM-ZINC06234797