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IBS-ZINC04730748

 MMsINC code: MMs01890597
Type: Neutral
Formula: C12H11N5OS
SMILES:   S=C1NC(=O)c2nc3c(nc2N1)cc(N(C)C)cc3
InChI:   InChI=1/C12H11N5OS/c1-17(2)6-3-4-7-8(5-6)14-10-9(13-7)11(18)16-12(19)15-10/h3-5H,1-2H3,(H2,14,15,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.32 g/mol  logS: -2.86365  SlogP: 1.136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00825736  Sterimol/B1: 2.37527  Sterimol/B2: 2.51306  Sterimol/B3: 3.96479
  Sterimol/B4: 5.04952  Sterimol/L: 15.384 
 
 Surface and Volume Properties
  Accessible surface: 467.771  Positive charged surface: 290.376  Negative charged surface: 177.394  Volume: 238.375
  Hydrophobic surface: 228.25  Hydrophilic surface: 239.521
 
 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.