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PUBCHEM-ZINC00339523

 MMsINC code: MMs02658865
Type: Neutral
Formula: C8H10N6S
SMILES:   S(N)c1nc(N)c2nc(C)c(nc2n1)C
InChI:   InChI=1/C8H10N6S/c1-3-4(2)12-7-5(11-3)6(9)13-8(14-7)15-10/h10H2,1-2H3,(H2,9,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.276 g/mol  logS: -3.19198  SlogP: 0.58464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378483  Sterimol/B1: 2.55669  Sterimol/B2: 3.45076  Sterimol/B3: 3.81219
  Sterimol/B4: 5.31894  Sterimol/L: 12.5724 
 
 Surface and Volume Properties
  Accessible surface: 421.692  Positive charged surface: 264.232  Negative charged surface: 157.459  Volume: 194
  Hydrophobic surface: 208.675  Hydrophilic surface: 213.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.