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IFLAB-ZINC04479468

 MMsINC code: MMs02052954
Type: Neutral
Formula: C17H13F2N3O2
SMILES:   Fc1cccc(F)c1C(=O)Nc1oc(nn1)-c1ccc(cc1C)C
InChI:   InChI=1/C17H13F2N3O2/c1-9-6-7-11(10(2)8-9)16-21-22-17(24-16)20-15(23)14-12(18)4-3-5-13(14)19/h3-8H,1-2H3,(H,20,22,23)

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Potential Energy
Epot(MMFF94)=70.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.306 g/mol  logS: -7.46144  SlogP: 3.88394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338371  Sterimol/B1: 3.11658  Sterimol/B2: 3.87606  Sterimol/B3: 3.88169
  Sterimol/B4: 5.61256  Sterimol/L: 18.6377 
 
 Surface and Volume Properties
  Accessible surface: 566.389  Positive charged surface: 290.297  Negative charged surface: 276.093  Volume: 286.875
  Hydrophobic surface: 459.941  Hydrophilic surface: 106.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.