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IBS-ZINC06759257

 MMsINC code: MMs01969451
Type: Neutral
Formula: C13H14N4OS
SMILES:   s1c2c(ncnc2NCCO)c2c1nc(cc2C)C
InChI:   InChI=1/C13H14N4OS/c1-7-5-8(2)17-13-9(7)10-11(19-13)12(14-3-4-18)16-6-15-10/h5-6,18H,3-4H2,1-2H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.348 g/mol  logS: -3.8025  SlogP: 2.26054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167973  Sterimol/B1: 2.63634  Sterimol/B2: 2.6845  Sterimol/B3: 2.87077
  Sterimol/B4: 6.98764  Sterimol/L: 15.3696 
 
 Surface and Volume Properties
  Accessible surface: 503.506  Positive charged surface: 351.803  Negative charged surface: 146.141  Volume: 253.375
  Hydrophobic surface: 355.021  Hydrophilic surface: 148.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.