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CHEMBRIDGE-ZINC04957959

 MMsINC code: MMs00815723
Type: Neutral
Formula: C13H18N2O3
SMILES:   o1nc(c/2c1CC(C\C\2=N\OC(=O)C)(C)C)CC
InChI:   InChI=1/C13H18N2O3/c1-5-9-12-10(15-17-8(2)16)6-13(3,4)7-11(12)18-14-9/h5-7H2,1-4H3/b15-10-

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Potential Energy
Epot(MMFF94)=109.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.298 g/mol  logS: -2.83291  SlogP: 2.47654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840258  Sterimol/B1: 2.52331  Sterimol/B2: 3.38373  Sterimol/B3: 3.59686
  Sterimol/B4: 7.29572  Sterimol/L: 12.4015 
 
 Surface and Volume Properties
  Accessible surface: 453.969  Positive charged surface: 285.911  Negative charged surface: 168.057  Volume: 239.875
  Hydrophobic surface: 321.926  Hydrophilic surface: 132.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.