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ENAMINE-ZINC06875622

 MMsINC code: MMs01707994
Type: Neutral
Formula: C13H16N4OS
SMILES:   S1\C(\NC(=O)C1Cc1cc(C)c(cc1)C)=N\C(N)=N
InChI:   InChI=1/C13H16N4OS/c1-7-3-4-9(5-8(7)2)6-10-11(18)16-13(19-10)17-12(14)15/h3-5,10H,6H2,1-2H3,(H4,14,15,16,17,18)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.47063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.364 g/mol  logS: -4.75436  SlogP: 1.32698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04644  Sterimol/B1: 2.49381  Sterimol/B2: 2.98891  Sterimol/B3: 3.33185
  Sterimol/B4: 7.54109  Sterimol/L: 14.6929 
 
 Surface and Volume Properties
  Accessible surface: 504.638  Positive charged surface: 321.75  Negative charged surface: 182.887  Volume: 257
  Hydrophobic surface: 273.455  Hydrophilic surface: 231.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.