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PUBCHEM-ZINC05749370

 MMsINC code: MMs03369923
Type: Neutral
Formula: C14H10BrFN2O4
SMILES:   Brc1cc(ccc1F)\C=N\NC(=O)c1cc(O)c(O)c(O)c1
InChI:   InChI=1/C14H10BrFN2O4/c15-9-3-7(1-2-10(9)16)6-17-18-14(22)8-4-11(19)13(21)12(20)5-8/h1-6,19-21H,(H,18,22)/b17-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.146 g/mol  logS: -3.83767  SlogP: 2.4689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00271669  Sterimol/B1: 2.25972  Sterimol/B2: 2.31506  Sterimol/B3: 2.9531
  Sterimol/B4: 6.66042  Sterimol/L: 17.3364 
 
 Surface and Volume Properties
  Accessible surface: 550.916  Positive charged surface: 260.237  Negative charged surface: 290.679  Volume: 274.625
  Hydrophobic surface: 333.608  Hydrophilic surface: 217.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.