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CHEMBRIDGE-ZINC02193759

 MMsINC code: MMs00704045
Type: Neutral
Formula: C20H20Br2N4O4
SMILES:   Brc1cc(\C=N\NC(=O)CCCCC(=O)N\N=C\c2cc(Br)ccc2O)c(O)cc1
InChI:   InChI=1/C20H20Br2N4O4/c21-15-5-7-17(27)13(9-15)11-23-25-19(29)3-1-2-4-20(30)26-24-12-14-10-16(22)6-8-18(14)28/h5-12,27-28H,1-4H2,(H,25,29)(H,26,30)/b23-11+,24-12+

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Potential Energy
Epot(MMFF94)=118.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.212 g/mol  logS: -5.57422  SlogP: 3.7836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00314532  Sterimol/B1: 2.34083  Sterimol/B2: 2.50393  Sterimol/B3: 3.35391
  Sterimol/B4: 4.90532  Sterimol/L: 28.0453 
 
 Surface and Volume Properties
  Accessible surface: 792.517  Positive charged surface: 421.483  Negative charged surface: 371.034  Volume: 420.75
  Hydrophobic surface: 576.985  Hydrophilic surface: 215.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.