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ASINEX-ZINC00639687

 MMsINC code: MMs00144576
Type: Tautomer
Formula: C21H17BrN4
SMILES:   Brc1ccc(NC=2n3c(nc4c3cccc4)C(C#N)=C(C)C=2CC)cc1
InChI:   InChI=1/C21H17BrN4/c1-3-16-13(2)17(12-23)21-25-18-6-4-5-7-19(18)26(21)20(16)24-15-10-8-14(22)9-11-15/h4-11,24H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.299 g/mol  logS: -6.71668  SlogP: 5.80018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138649  Sterimol/B1: 3.14349  Sterimol/B2: 3.75387  Sterimol/B3: 4.16892
  Sterimol/B4: 8.65707  Sterimol/L: 12.959 
 
 Surface and Volume Properties
  Accessible surface: 588.718  Positive charged surface: 277.124  Negative charged surface: 311.594  Volume: 351.125
  Hydrophobic surface: 464.122  Hydrophilic surface: 124.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00144575
ASINEX-ZINC00639687