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PUBCHEM-ZINC04739580

 MMsINC code: MMs03164434
Type: Neutral
Formula: C15H13BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2OC)c(O)cc1O
InChI:   InChI=1/C15H13BrN2O4/c1-22-14-5-3-2-4-10(14)15(21)18-17-8-9-6-11(16)13(20)7-12(9)19/h2-8,19-20H,1H3,(H,18,21)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.183 g/mol  logS: -3.95502  SlogP: 2.6328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00451062  Sterimol/B1: 2.36923  Sterimol/B2: 2.37975  Sterimol/B3: 2.53659
  Sterimol/B4: 7.46407  Sterimol/L: 17.2104 
 
 Surface and Volume Properties
  Accessible surface: 572.12  Positive charged surface: 329.195  Negative charged surface: 242.925  Volume: 290.25
  Hydrophobic surface: 427.461  Hydrophilic surface: 144.659
 
 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.