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ASINEX-ZINC04839087

 MMsINC code: MMs00376933
Type: Neutral
Formula: C20H16BrN3O2
SMILES:   Brc1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1cc(OCC)c(O)cc1
InChI:   InChI=1/C20H16BrN3O2/c1-2-26-19-9-13(5-8-18(19)25)15-10-17(24-20(23)16(15)11-22)12-3-6-14(21)7-4-12/h3-10,25H,2H2,1H3,(H2,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.271 g/mol  logS: -6.4374  SlogP: 4.73628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840932  Sterimol/B1: 2.18581  Sterimol/B2: 4.79935  Sterimol/B3: 5.41461
  Sterimol/B4: 5.92912  Sterimol/L: 18.2031 
 
 Surface and Volume Properties
  Accessible surface: 631.672  Positive charged surface: 325.977  Negative charged surface: 295.49  Volume: 347.75
  Hydrophobic surface: 423.445  Hydrophilic surface: 208.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.