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AURORAFEINCHEMIE-ZINC00517372

 MMsINC code: MMs00447214
Type: Neutral
Formula: C13H16N2O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C)C2)=CC=C1
InChI:   InChI=1/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=43.8101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -1.28935  SlogP: 0.7669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.505336  Sterimol/B1: 2.1268  Sterimol/B2: 3.47966  Sterimol/B3: 4.74666
  Sterimol/B4: 7.44944  Sterimol/L: 10.2619 
 
 Surface and Volume Properties
  Accessible surface: 404.667  Positive charged surface: 273.445  Negative charged surface: 131.222  Volume: 222.25
  Hydrophobic surface: 335.397  Hydrophilic surface: 69.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.