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CHEMSTAR-ZINC04196366

 MMsINC code: MMs01111309
Type: Neutral
Formula: C21H17BrFN3O3
SMILES:   Brc1cc(OCc2ccc(F)cc2)c(OC)cc1\C=N\NC(=O)c1cccnc1
InChI:   InChI=1/C21H17BrFN3O3/c1-28-19-9-16(12-25-26-21(27)15-3-2-8-24-11-15)18(22)10-20(19)29-13-14-4-6-17(23)7-5-14/h2-12H,13H2,1H3,(H,26,27)/b25-12+

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Potential Energy
Epot(MMFF94)=145.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.287 g/mol  logS: -5.53404  SlogP: 4.6011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189577  Sterimol/B1: 2.25202  Sterimol/B2: 3.61695  Sterimol/B3: 3.62403
  Sterimol/B4: 8.41777  Sterimol/L: 22.8555 
 
 Surface and Volume Properties
  Accessible surface: 696.445  Positive charged surface: 418.709  Negative charged surface: 277.736  Volume: 379
  Hydrophobic surface: 602.677  Hydrophilic surface: 93.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.