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PUBCHEM-ZINC05670724

 MMsINC code: MMs03341951
Type: Neutral
Formula: C15H13BrN2O4
SMILES:   Brc1cc(ccc1OC)C(=O)N\N=C\c1ccc(O)cc1O
InChI:   InChI=1/C15H13BrN2O4/c1-22-14-5-3-9(6-12(14)16)15(21)18-17-8-10-2-4-11(19)7-13(10)20/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)=103.921 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: 0.00370775  Sterimol/B1: 2.36475  Sterimol/B2: 2.3841  Sterimol/B3: 3.54971
  Sterimol/B4: 5.67459  Sterimol/L: 19.2781 
 
 Surface and Volume Properties
  Accessible surface: 575.427  Positive charged surface: 325.451  Negative charged surface: 249.976  Volume: 289.375
  Hydrophobic surface: 416.429  Hydrophilic surface: 158.998
 
 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.