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PUBCHEM-ZINC02859806

 MMsINC code: MMs02943560
Type: Neutral
Formula: C14H8Br3FN2O2
SMILES:   Brc1c(\C=N\NC(=O)c2cc(F)ccc2)c(Br)cc(Br)c1O
InChI:   InChI=1/C14H8Br3FN2O2/c15-10-5-11(16)13(21)12(17)9(10)6-19-20-14(22)7-2-1-3-8(18)4-7/h1-6,21H,(H,20,22)/b19-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.94 g/mol  logS: -6.74235  SlogP: 4.5827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00115426  Sterimol/B1: 2.12839  Sterimol/B2: 2.3384  Sterimol/B3: 3.77278
  Sterimol/B4: 6.00203  Sterimol/L: 17.8846 
 
 Surface and Volume Properties
  Accessible surface: 568.777  Positive charged surface: 187.871  Negative charged surface: 380.907  Volume: 312.75
  Hydrophobic surface: 479.446  Hydrophilic surface: 89.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.