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IFLAB-ZINC02697807

 MMsINC code: MMs01995345
Type: Neutral
Formula: C16H17N7O3S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N\N=C\2/C(NNC/2=O)=C)cc1
InChI:   InChI=1/C16H17N7O3S/c1-9-8-10(2)18-16(17-9)23-27(25,26)13-6-4-12(5-7-13)20-21-14-11(3)19-22-15(14)24/h4-8,19-20H,3H2,1-2H3,(H,22,24)(H,17,18,23)/b21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.424 g/mol  logS: -3.91151  SlogP: 0.81024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0606964  Sterimol/B1: 2.64016  Sterimol/B2: 3.06163  Sterimol/B3: 5.07206
  Sterimol/B4: 8.26215  Sterimol/L: 17.5863 
 
 Surface and Volume Properties
  Accessible surface: 611.963  Positive charged surface: 338.373  Negative charged surface: 273.591  Volume: 332.25
  Hydrophobic surface: 323.54  Hydrophilic surface: 288.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.