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CHEMBRIDGE-ZINC00136151

 MMsINC code: MMs00590698
Type: Neutral
Formula: C10H6BrF3N2
SMILES:   Brc1ccc(cc1)-c1n[nH]c(c1)C(F)(F)F
InChI:   InChI=1/C10H6BrF3N2/c11-7-3-1-6(2-4-7)8-5-9(16-15-8)10(12,13)14/h1-5H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.07 g/mol  logS: -4.51596  SlogP: 4.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012839  Sterimol/B1: 2.4991  Sterimol/B2: 2.63634  Sterimol/B3: 2.63978
  Sterimol/B4: 5.10141  Sterimol/L: 14.2726 
 
 Surface and Volume Properties
  Accessible surface: 419.305  Positive charged surface: 125.684  Negative charged surface: 293.62  Volume: 201.75
  Hydrophobic surface: 248.165  Hydrophilic surface: 171.14
 
 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.