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ASINEX-ZINC04488302

 MMsINC code: MMs00341959
Type: Neutral
Formula: C11H17N5S
SMILES:   S(C(C)C)C1=NN1c1nc(nc(C)c1CC)N
InChI:   InChI=1/C11H17N5S/c1-5-8-7(4)13-10(12)14-9(8)16-11(15-16)17-6(2)3/h6H,5H2,1-4H3,(H2,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.358 g/mol  logS: -4.06459  SlogP: 2.16219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425659  Sterimol/B1: 2.46727  Sterimol/B2: 2.54628  Sterimol/B3: 3.59078
  Sterimol/B4: 8.14405  Sterimol/L: 14.9356 
 
 Surface and Volume Properties
  Accessible surface: 497.633  Positive charged surface: 325.298  Negative charged surface: 172.334  Volume: 248.625
  Hydrophobic surface: 263.672  Hydrophilic surface: 233.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.