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AURORAFEINCHEMIE-ZINC00314692

 MMsINC code: MMs00446447
Type: Neutral
Formula: C14H16N2O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C=C)C2)=CC=C1
InChI:   InChI=1/C14H16N2O2/c1-2-13(17)15-7-10-6-11(9-15)12-4-3-5-14(18)16(12)8-10/h2-5,10-11H,1,6-9H2/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=54.0486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -1.77822  SlogP: 0.933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.491369  Sterimol/B1: 3.5626  Sterimol/B2: 3.71376  Sterimol/B3: 4.56377
  Sterimol/B4: 6.53336  Sterimol/L: 10.8242 
 
 Surface and Volume Properties
  Accessible surface: 427.476  Positive charged surface: 279.261  Negative charged surface: 148.215  Volume: 236.625
  Hydrophobic surface: 327.495  Hydrophilic surface: 99.981
 
 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.