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ASINEX-ZINC01510726

 MMsINC code: MMs00255166
Type: Tautomer
Formula: C26H20N6
SMILES:   [nH]1c2c(nc1-c1ccc(cc1)-c1ccc(cc1)-c1[nH]c3c(n1)cc(N)cc3)cc(
N)cc2
InChI:   InChI=1/C26H20N6/c27-19-9-11-21-23(13-19)31-25(29-21)17-5-1-15(2-6-17)16-3-7-18(8-4-16)26-30-22-12-10-20(28)14-24(22)32-26/h1-14H,27-28H2,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.488 g/mol  logS: -9.46374  SlogP: 5.6046  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.0071e-07  Sterimol/B1: 2.09804  Sterimol/B2: 2.10244  Sterimol/B3: 2.98797
  Sterimol/B4: 5.32291  Sterimol/L: 25.6681 
 
 Surface and Volume Properties
  Accessible surface: 708.657  Positive charged surface: 407.332  Negative charged surface: 290.254  Volume: 402.25
  Hydrophobic surface: 518.767  Hydrophilic surface: 189.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00255165
ASINEX-ZINC01510726