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CHEMBRIDGE-ZINC01226030

 MMsINC code: MMs00690647
Type: Neutral
Formula: C12H8BrFN2O
SMILES:   Brc1ccc(nc1)NC(=O)c1cc(F)ccc1
InChI:   InChI=1/C12H8BrFN2O/c13-9-4-5-11(15-7-9)16-12(17)8-2-1-3-10(14)6-8/h1-7H,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=47.6062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.111 g/mol  logS: -3.79336  SlogP: 3.2355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000475779  Sterimol/B1: 2.21412  Sterimol/B2: 2.24377  Sterimol/B3: 2.76571
  Sterimol/B4: 5.12824  Sterimol/L: 15.6418 
 
 Surface and Volume Properties
  Accessible surface: 452.466  Positive charged surface: 192.409  Negative charged surface: 260.057  Volume: 225.375
  Hydrophobic surface: 402.085  Hydrophilic surface: 50.381
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.