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PUBCHEM-ZINC06364711

 MMsINC code: MMs03688785
Type: Neutral
Formula: C13H13FN2O2
SMILES:   Fc1ccc(N\C=C(\C#N)/C(OC(C)C)=O)cc1
InChI:   InChI=1/C13H13FN2O2/c1-9(2)18-13(17)10(7-15)8-16-12-5-3-11(14)4-6-12/h3-6,8-9,16H,1-2H3/b10-8+

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Potential Energy
Epot(MMFF94)=50.3224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.257 g/mol  logS: -3.19844  SlogP: 2.59668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294102  Sterimol/B1: 2.46832  Sterimol/B2: 4.14232  Sterimol/B3: 4.51607
  Sterimol/B4: 4.86785  Sterimol/L: 15.9237 
 
 Surface and Volume Properties
  Accessible surface: 499.905  Positive charged surface: 262.493  Negative charged surface: 237.412  Volume: 236.375
  Hydrophobic surface: 344.757  Hydrophilic surface: 155.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.