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AURORAFEINCHEMIE-ZINC03944884

 MMsINC code: MMs00458064
Type: Neutral
Formula: C8H15N2O3P
SMILES:   P(OCC)(OCC)(=O)c1n[nH]cc1C
InChI:   InChI=1/C8H15N2O3P/c1-4-12-14(11,13-5-2)8-7(3)6-9-10-8/h6H,4-5H2,1-3H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=39.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.193 g/mol  logS: -0.99743  SlogP: 0.53932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179908  Sterimol/B1: 2.42116  Sterimol/B2: 2.85514  Sterimol/B3: 5.02291
  Sterimol/B4: 7.88997  Sterimol/L: 11.3998 
 
 Surface and Volume Properties
  Accessible surface: 437.944  Positive charged surface: 285.554  Negative charged surface: 152.391  Volume: 203.25
  Hydrophobic surface: 269.059  Hydrophilic surface: 168.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.