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ASINEX-ZINC04714088

MMsINC code: MMs00363676

Type: Neutral
Formula: C16H9FINO2
SMILES:   Ic1ccc(cc1)\C=C/1\N=C(OC\1=O)c1cc(F)ccc1
InChI:   InChI=1/C16H9FINO2/c17-12-3-1-2-11(9-12)15-19-14(16(20)21-15)8-10-4-6-13(18)7-5-10/h1-9H/b14-8-

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Potential Energy
Epot(MMFF94)=77.6289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.155 g/mol  logS: -6.34351  SlogP: 3.7748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000491512  Sterimol/B1: 2.30052  Sterimol/B2: 2.41548  Sterimol/B3: 5.8954
  Sterimol/B4: 6.00869  Sterimol/L: 15.0258 
 
 Surface and Volume Properties
  Accessible surface: 529.294  Positive charged surface: 197.518  Negative charged surface: 331.776  Volume: 275.75
  Hydrophobic surface: 450.101  Hydrophilic surface: 79.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.