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PUBCHEM-ZINC05425402

 MMsINC code: MMs03266495
Type: Neutral
Formula: C8H4BrF3N2
SMILES:   Brc1c2nc([nH]c2ccc1)C(F)(F)F
InChI:   InChI=1/C8H4BrF3N2/c9-4-2-1-3-5-6(4)14-7(13-5)8(10,11)12/h1-3H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.032 g/mol  logS: -3.78334  SlogP: 3.6557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236369  Sterimol/B1: 2.42679  Sterimol/B2: 2.77128  Sterimol/B3: 3.22022
  Sterimol/B4: 6.18359  Sterimol/L: 10.4553 
 
 Surface and Volume Properties
  Accessible surface: 375.438  Positive charged surface: 108.989  Negative charged surface: 266.45  Volume: 169.25
  Hydrophobic surface: 227.596  Hydrophilic surface: 147.842
 
 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.