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ASINEX-ZINC00753703

 MMsINC code: MMs00156847
Type: Tautomer
Formula: C20H22N6S
SMILES:   s1cc(nc1Nc1ccc(N(CC)CC)cc1)-c1n2C=CC=Nc2nc1C
InChI:   InChI=1/C20H22N6S/c1-4-25(5-2)16-9-7-15(8-10-16)23-20-24-17(13-27-20)18-14(3)22-19-21-11-6-12-26(18)19/h6-13H,4-5H2,1-3H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.504 g/mol  logS: -5.41399  SlogP: 5.09142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169451  Sterimol/B1: 2.19604  Sterimol/B2: 3.80882  Sterimol/B3: 4.00152
  Sterimol/B4: 6.39748  Sterimol/L: 19.6148 
 
 Surface and Volume Properties
  Accessible surface: 646.228  Positive charged surface: 403.341  Negative charged surface: 242.887  Volume: 366
  Hydrophobic surface: 469.122  Hydrophilic surface: 177.106
 
 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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Parent related molecule:


MMs00156846
ASINEX-ZINC00753703