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PUBCHEM-ZINC05714785

 MMsINC code: MMs03356428
Type: Neutral
Formula: C12H8BrFN2O
SMILES:   Brc1cc(N=Nc2ccc(F)cc2)c(O)cc1
InChI:   InChI=1/C12H8BrFN2O/c13-8-1-6-12(17)11(7-8)16-15-10-4-2-9(14)3-5-10/h1-7,17H/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.111 g/mol  logS: -4.3011  SlogP: 4.7092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00212901  Sterimol/B1: 2.19858  Sterimol/B2: 2.23558  Sterimol/B3: 3.99564
  Sterimol/B4: 5.64056  Sterimol/L: 14.3415 
 
 Surface and Volume Properties
  Accessible surface: 466.516  Positive charged surface: 192.244  Negative charged surface: 274.272  Volume: 225.875
  Hydrophobic surface: 419.404  Hydrophilic surface: 47.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.