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CHEMDIV-ZINC02565661

 MMsINC code: MMs00883266
Type: Neutral
Formula: C6H5BrF3N3
SMILES:   Brc1c(nc(nc1C)N)C(F)(F)F
InChI:   InChI=1/C6H5BrF3N3/c1-2-3(7)4(6(8,9)10)13-5(11)12-2/h1H3,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=21.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.025 g/mol  logS: -3.22361  SlogP: 2.46002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597848  Sterimol/B1: 2.51214  Sterimol/B2: 2.81568  Sterimol/B3: 3.91688
  Sterimol/B4: 6.14029  Sterimol/L: 9.69707 
 
 Surface and Volume Properties
  Accessible surface: 354.205  Positive charged surface: 145.354  Negative charged surface: 208.85  Volume: 159.375
  Hydrophobic surface: 156.167  Hydrophilic surface: 198.038
 
 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.