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PUBCHEM-ZINC06191270

 MMsINC code: MMs03591467
Type: Neutral
Formula: C22H14Br2N4O2
SMILES:   Brc1cc(Br)cc(\C=N\NC(=O)c2cc(nc3c2cccc3)-c2ncccc2)c1O
InChI:   InChI=1/C22H14Br2N4O2/c23-14-9-13(21(29)17(24)10-14)12-26-28-22(30)16-11-20(19-7-3-4-8-25-19)27-18-6-2-1-5-15(16)18/h1-12,29H,(H,28,30)/b26-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.188 g/mol  logS: -7.05136  SlogP: 5.2913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000911889  Sterimol/B1: 2.32358  Sterimol/B2: 2.48344  Sterimol/B3: 2.49728
  Sterimol/B4: 11.1525  Sterimol/L: 18.4853 
 
 Surface and Volume Properties
  Accessible surface: 713.163  Positive charged surface: 323.045  Negative charged surface: 384.582  Volume: 400.625
  Hydrophobic surface: 594.095  Hydrophilic surface: 119.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.