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ENAMINE-ZINC03174216

 MMsINC code: MMs01295203
Type: Neutral
Formula: C15H9BrClFN2O2
SMILES:   Brc1cc(F)c(OCC(=O)Nc2cc(Cl)c(cc2)C#N)cc1
InChI:   InChI=1/C15H9BrClFN2O2/c16-10-2-4-14(13(18)5-10)22-8-15(21)20-11-3-1-9(7-19)12(17)6-11/h1-6H,8H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=78.3678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.604 g/mol  logS: -5.90228  SlogP: 4.13078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128384  Sterimol/B1: 2.15696  Sterimol/B2: 2.48262  Sterimol/B3: 3.35944
  Sterimol/B4: 6.22676  Sterimol/L: 19.7484 
 
 Surface and Volume Properties
  Accessible surface: 570.32  Positive charged surface: 219.583  Negative charged surface: 350.736  Volume: 287.5
  Hydrophobic surface: 446.29  Hydrophilic surface: 124.03
 
 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.