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PUBCHEM-ZINC02553005

 MMsINC code: MMs02899929
Type: Neutral
Formula: C21H14Br2N2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(Br)cc2)c(OC(=O)c2ccccc2)cc1
InChI:   InChI=1/C21H14Br2N2O3/c22-17-8-6-14(7-9-17)20(26)25-24-13-16-12-18(23)10-11-19(16)28-21(27)15-4-2-1-3-5-15/h1-13H,(H,25,26)/b24-13+

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Potential Energy
Epot(MMFF94)=123.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.162 g/mol  logS: -7.83299  SlogP: 5.1947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585403  Sterimol/B1: 2.2535  Sterimol/B2: 3.57738  Sterimol/B3: 3.87509
  Sterimol/B4: 9.65646  Sterimol/L: 18.6121 
 
 Surface and Volume Properties
  Accessible surface: 666.156  Positive charged surface: 278.974  Negative charged surface: 387.182  Volume: 385.875
  Hydrophobic surface: 598.429  Hydrophilic surface: 67.727
 
 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.