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PUBCHEM-ZINC02553065

 MMsINC code: MMs02899954
Type: Neutral
Formula: C17H15BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(O)cc2O)c(OCC=C)cc1
InChI:   InChI=1/C17H15BrN2O4/c1-2-7-24-16-6-3-12(18)8-11(16)10-19-20-17(23)14-5-4-13(21)9-15(14)22/h2-6,8-10,21-22H,1,7H2,(H,20,23)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.221 g/mol  logS: -4.45125  SlogP: 3.189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101058  Sterimol/B1: 2.1411  Sterimol/B2: 2.24295  Sterimol/B3: 3.08963
  Sterimol/B4: 10.3166  Sterimol/L: 17.382 
 
 Surface and Volume Properties
  Accessible surface: 609.925  Positive charged surface: 324.52  Negative charged surface: 285.405  Volume: 323.375
  Hydrophobic surface: 405.658  Hydrophilic surface: 204.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.