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PUBCHEM-ZINC02532253

 MMsINC code: MMs02895762
Type: Neutral
Formula: C22H16Br2N2O3
SMILES:   Brc1ccccc1C(=O)N\N=C\c1cc(Br)ccc1OC(=O)c1ccccc1C
InChI:   InChI=1/C22H16Br2N2O3/c1-14-6-2-3-7-17(14)22(28)29-20-11-10-16(23)12-15(20)13-25-26-21(27)18-8-4-5-9-19(18)24/h2-13H,1H3,(H,26,27)/b25-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.189 g/mol  logS: -8.30691  SlogP: 5.50312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119929  Sterimol/B1: 2.07655  Sterimol/B2: 3.69259  Sterimol/B3: 6.43216
  Sterimol/B4: 8.30305  Sterimol/L: 17.1632 
 
 Surface and Volume Properties
  Accessible surface: 656.122  Positive charged surface: 312.554  Negative charged surface: 343.568  Volume: 397
  Hydrophobic surface: 601.404  Hydrophilic surface: 54.718
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.