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PUBCHEM-ZINC05720113

 MMsINC code: MMs03358008
Type: Neutral
Formula: C16H14BrClN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2Cl)c(OC)cc1OC
InChI:   InChI=1/C16H14BrClN2O3/c1-22-14-8-15(23-2)12(17)7-10(14)9-19-20-16(21)11-5-3-4-6-13(11)18/h3-9H,1-2H3,(H,20,21)/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.656 g/mol  logS: -5.46359  SlogP: 3.8836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00428391  Sterimol/B1: 2.37274  Sterimol/B2: 2.38512  Sterimol/B3: 2.56098
  Sterimol/B4: 8.21823  Sterimol/L: 18.3721 
 
 Surface and Volume Properties
  Accessible surface: 600.877  Positive charged surface: 339.447  Negative charged surface: 261.43  Volume: 317.375
  Hydrophobic surface: 538.597  Hydrophilic surface: 62.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.