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PUBCHEM-ZINC02786371

 MMsINC code: MMs02926083
Type: Neutral
Formula: C9H6BrF4N3
SMILES:   Brc1c2n(nc1C)C(=CC(=N2)C(F)F)C(F)F
InChI:   InChI=1/C9H6BrF4N3/c1-3-6(10)9-15-4(7(11)12)2-5(8(13)14)17(9)16-3/h2,7-8H,1H3

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Potential Energy
Epot(MMFF94)=55.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.064 g/mol  logS: -3.66204  SlogP: 4.25102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342213  Sterimol/B1: 2.55568  Sterimol/B2: 2.59592  Sterimol/B3: 4.93387
  Sterimol/B4: 5.06473  Sterimol/L: 11.6993 
 
 Surface and Volume Properties
  Accessible surface: 422.478  Positive charged surface: 139.323  Negative charged surface: 283.156  Volume: 205.25
  Hydrophobic surface: 249.668  Hydrophilic surface: 172.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.