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PUBCHEM-ZINC06230133

 MMsINC code: MMs03625074
Type: Neutral
Formula: C17H17BrN2O4
SMILES:   Brc1cc(ccc1OC)\C=N\NC(=O)c1ccc(OC)cc1OC
InChI:   InChI=1/C17H17BrN2O4/c1-22-12-5-6-13(16(9-12)24-3)17(21)20-19-10-11-4-7-15(23-2)14(18)8-11/h4-10H,1-3H3,(H,20,21)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.237 g/mol  logS: -4.77968  SlogP: 3.2388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00432533  Sterimol/B1: 1.969  Sterimol/B2: 2.37466  Sterimol/B3: 2.37762
  Sterimol/B4: 8.28581  Sterimol/L: 20.2999 
 
 Surface and Volume Properties
  Accessible surface: 640.877  Positive charged surface: 418.996  Negative charged surface: 221.881  Volume: 325
  Hydrophobic surface: 551.52  Hydrophilic surface: 89.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.