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ENAMINE-ZINC03469106

 MMsINC code: MMs01460667
Type: Neutral
Formula: C17H13FN2O2
SMILES:   Fc1ccc(cc1)C(=O)NNC(=C)c1oc2c(c1)cccc2
InChI:   InChI=1/C17H13FN2O2/c1-11(16-10-13-4-2-3-5-15(13)22-16)19-20-17(21)12-6-8-14(18)9-7-12/h2-10,19H,1H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=84.0659 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: 2.53829e-07  Sterimol/B1: 2.09786  Sterimol/B2: 2.10341  Sterimol/B3: 2.27151
  Sterimol/B4: 6.36739  Sterimol/L: 18.7046 
 
 Surface and Volume Properties
  Accessible surface: 539.223  Positive charged surface: 258.581  Negative charged surface: 275.287  Volume: 275.375
  Hydrophobic surface: 438.877  Hydrophilic surface: 100.346
 
 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.