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PUBCHEM-ZINC05596689

 MMsINC code: MMs03318489
Type: Neutral
Formula: C13H16N2O3
SMILES:   O1C(CO)C(O)CC1n1c2c(nc1)c(ccc2)C
InChI:   InChI=1/C13H16N2O3/c1-8-3-2-4-9-13(8)14-7-15(9)12-5-10(17)11(6-16)18-12/h2-4,7,10-12,16-17H,5-6H2,1H3/t10-,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=60.0501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -1.82796  SlogP: 1.08092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785145  Sterimol/B1: 2.44594  Sterimol/B2: 3.67685  Sterimol/B3: 3.76818
  Sterimol/B4: 5.83988  Sterimol/L: 13.9863 
 
 Surface and Volume Properties
  Accessible surface: 469.641  Positive charged surface: 335.334  Negative charged surface: 134.307  Volume: 234.875
  Hydrophobic surface: 345.964  Hydrophilic surface: 123.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.