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ASINEX-ZINC00639687

 MMsINC code: MMs00144575
Type: Neutral
Formula: C21H18BrN4+
SMILES:   Brc1ccc(NC=2n3c([nH+]c4c3cccc4)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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.307 g/mol  logS: -6.69229  SlogP: 5.21928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155206  Sterimol/B1: 2.61195  Sterimol/B2: 3.72956  Sterimol/B3: 4.07257
  Sterimol/B4: 9.38813  Sterimol/L: 13.7396 
 
 Surface and Volume Properties
  Accessible surface: 604.221  Positive charged surface: 306.753  Negative charged surface: 297.468  Volume: 360.125
  Hydrophobic surface: 468.33  Hydrophilic surface: 135.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00144576
ASINEX-ZINC00639687