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PUBCHEM-ZINC05916548

 MMsINC code: MMs03442717
Type: Neutral
Formula: C16H14BrClN2O4
SMILES:   Brc1c(\C=N\NC(=O)c2cc(Cl)ccc2O)c(OC)ccc1OC
InChI:   InChI=1/C16H14BrClN2O4/c1-23-13-5-6-14(24-2)15(17)11(13)8-19-20-16(22)10-7-9(18)3-4-12(10)21/h3-8,21H,1-2H3,(H,20,22)/b19-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.655 g/mol  logS: -5.10164  SlogP: 3.5892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00506337  Sterimol/B1: 2.37756  Sterimol/B2: 2.45518  Sterimol/B3: 2.49723
  Sterimol/B4: 9.13642  Sterimol/L: 16.6782 
 
 Surface and Volume Properties
  Accessible surface: 608.106  Positive charged surface: 363.329  Negative charged surface: 244.777  Volume: 321.25
  Hydrophobic surface: 505.605  Hydrophilic surface: 102.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.