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PUBCHEM-ZINC05480626

 MMsINC code: MMs03281470
Type: Neutral
Formula: C17H14BrFN2O2
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(F)cc2)c(OCC=C)cc1
InChI:   InChI=1/C17H14BrFN2O2/c1-2-9-23-16-8-5-14(18)10-13(16)11-20-21-17(22)12-3-6-15(19)7-4-12/h2-8,10-11H,1,9H2,(H,21,22)/b20-11+

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Potential Energy
Epot(MMFF94)=98.5782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.213 g/mol  logS: -5.47013  SlogP: 3.9169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00799767  Sterimol/B1: 2.13703  Sterimol/B2: 2.24812  Sterimol/B3: 3.06011
  Sterimol/B4: 10.3657  Sterimol/L: 17.0597 
 
 Surface and Volume Properties
  Accessible surface: 587.558  Positive charged surface: 281.783  Negative charged surface: 305.775  Volume: 310.75
  Hydrophobic surface: 472.581  Hydrophilic surface: 114.977
 
 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.