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ENAMINE-ZINC03402177

 MMsINC code: MMs01420549
Type: Neutral
Formula: C17H12BrFN2O3
SMILES:   Brc1cc2c(oc(C(=O)NNC(=O)c3ccccc3F)c2C)cc1
InChI:   InChI=1/C17H12BrFN2O3/c1-9-12-8-10(18)6-7-14(12)24-15(9)17(23)21-20-16(22)11-4-2-3-5-13(11)19/h2-8H,1H3,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=77.6978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.196 g/mol  logS: -6.72749  SlogP: 3.71762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00202247  Sterimol/B1: 1.969  Sterimol/B2: 2.18797  Sterimol/B3: 2.5118
  Sterimol/B4: 7.21551  Sterimol/L: 19.8491 
 
 Surface and Volume Properties
  Accessible surface: 582.512  Positive charged surface: 259.481  Negative charged surface: 317.103  Volume: 308.25
  Hydrophobic surface: 484.775  Hydrophilic surface: 97.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.