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PUBCHEM-ZINC05547926

 MMsINC code: MMs03303895
Type: Neutral
Formula: C17H15BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(ccc2)C)c(OC(=O)C)cc1
InChI:   InChI=1/C17H15BrN2O3/c1-11-4-3-5-13(8-11)17(22)20-19-10-14-9-15(18)6-7-16(14)23-12(2)21/h3-10H,1-2H3,(H,20,22)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.222 g/mol  logS: -5.45598  SlogP: 3.44672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153578  Sterimol/B1: 2.53325  Sterimol/B2: 3.71134  Sterimol/B3: 4.41626
  Sterimol/B4: 5.87979  Sterimol/L: 17.8309 
 
 Surface and Volume Properties
  Accessible surface: 589.375  Positive charged surface: 290.778  Negative charged surface: 298.596  Volume: 315
  Hydrophobic surface: 506.592  Hydrophilic surface: 82.783
 
 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.