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ENAMINE-ZINC03475424

 MMsINC code: MMs01463356
Type: Neutral
Formula: C17H13FN2O2
SMILES:   Fc1ccccc1C(=O)NNC(=C)c1oc2c(c1)cccc2
InChI:   InChI=1/C17H13FN2O2/c1-11(16-10-12-6-2-5-9-15(12)22-16)19-20-17(21)13-7-3-4-8-14(13)18/h2-10,19H,1H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=84.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.301 g/mol  logS: -5.45121  SlogP: 3.4772  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.31524e-07  Sterimol/B1: 2.09986  Sterimol/B2: 2.09999  Sterimol/B3: 2.26982
  Sterimol/B4: 6.41571  Sterimol/L: 18.43 
 
 Surface and Volume Properties
  Accessible surface: 534.227  Positive charged surface: 264.456  Negative charged surface: 264.416  Volume: 276.875
  Hydrophobic surface: 436.626  Hydrophilic surface: 97.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.