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COMGENEX-ZINC06773687

 MMsINC code: MMs01205631
Type: Neutral
Formula: C20H13BrFN3
SMILES:   Brc1cc(ccc1)-c1nc(Nc2ccc(F)cc2)c2c(n1)cccc2
InChI:   InChI=1/C20H13BrFN3/c21-14-5-3-4-13(12-14)19-24-18-7-2-1-6-17(18)20(25-19)23-16-10-8-15(22)9-11-16/h1-12H,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=79.1395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.247 g/mol  logS: -8.13703  SlogP: 5.942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257728  Sterimol/B1: 2.78703  Sterimol/B2: 2.85121  Sterimol/B3: 5.12659
  Sterimol/B4: 8.44814  Sterimol/L: 14.4201 
 
 Surface and Volume Properties
  Accessible surface: 569.367  Positive charged surface: 247.034  Negative charged surface: 311.519  Volume: 325.625
  Hydrophobic surface: 528.552  Hydrophilic surface: 40.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.