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ENAMINE-ZINC05519665

 MMsINC code: MMs01619670
Type: Neutral
Formula: C16H14BrFN2O2
SMILES:   Brc1ccc(cc1)C(=O)N\N=C(\CC)/c1cc(F)ccc1O
InChI:   InChI=1/C16H14BrFN2O2/c1-2-14(13-9-12(18)7-8-15(13)21)19-20-16(22)10-3-5-11(17)6-4-10/h3-9,21H,2H2,1H3,(H,20,22)/b19-14+

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Potential Energy
Epot(MMFF94)=95.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.202 g/mol  logS: -5.0695  SlogP: 3.8379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182782  Sterimol/B1: 2.08824  Sterimol/B2: 2.53323  Sterimol/B3: 3.43126
  Sterimol/B4: 6.85876  Sterimol/L: 17.8933 
 
 Surface and Volume Properties
  Accessible surface: 568.868  Positive charged surface: 253.968  Negative charged surface: 314.9  Volume: 294.875
  Hydrophobic surface: 466.425  Hydrophilic surface: 102.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.