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IBS-ZINC04690834

 MMsINC code: MMs01888885
Type: Neutral
Formula: C20H21BrN4O
SMILES:   Brc1c(n(nc1C)Cc1cc(ccc1OC)\C=N\Nc1ccccc1)C
InChI:   InChI=1/C20H21BrN4O/c1-14-20(21)15(2)25(24-14)13-17-11-16(9-10-19(17)26-3)12-22-23-18-7-5-4-6-8-18/h4-12,23H,13H2,1-3H3/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.319 g/mol  logS: -4.87241  SlogP: 5.03174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676136  Sterimol/B1: 2.40167  Sterimol/B2: 5.36469  Sterimol/B3: 6.00102
  Sterimol/B4: 6.02586  Sterimol/L: 18.896 
 
 Surface and Volume Properties
  Accessible surface: 667.973  Positive charged surface: 394.51  Negative charged surface: 273.463  Volume: 370.75
  Hydrophobic surface: 599.699  Hydrophilic surface: 68.274
 
 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: 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.