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IBS-ZINC06759298

 MMsINC code: MMs01969505
Type: Neutral
Formula: C17H13FN2O2
SMILES:   Fc1ccc(-n2ncc3c2CC(CC3=O)c2occc2)cc1
InChI:   InChI=1/C17H13FN2O2/c18-12-3-5-13(6-4-12)20-15-8-11(17-2-1-7-22-17)9-16(21)14(15)10-19-20/h1-7,10-11H,8-9H2/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=68.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.301 g/mol  logS: -3.81289  SlogP: 3.51707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087354  Sterimol/B1: 2.45342  Sterimol/B2: 3.1045  Sterimol/B3: 3.6644
  Sterimol/B4: 8.1327  Sterimol/L: 13.4543 
 
 Surface and Volume Properties
  Accessible surface: 510.272  Positive charged surface: 263.21  Negative charged surface: 247.062  Volume: 269.375
  Hydrophobic surface: 441.743  Hydrophilic surface: 68.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.