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PUBCHEM-ZINC05132964

 MMsINC code: MMs03207906
Type: Neutral
Formula: C6H8N6S
SMILES:   s1c(N\C(=N/C)\NC#N)cnc1N
InChI:   InChI=1/C6H8N6S/c1-9-6(11-3-7)12-4-2-10-5(8)13-4/h2H,1H3,(H2,8,10)(H2,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.90594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.238 g/mol  logS: -1.4598  SlogP: 0.193684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326932  Sterimol/B1: 2.58723  Sterimol/B2: 2.90616  Sterimol/B3: 2.98989
  Sterimol/B4: 6.60559  Sterimol/L: 12.4674 
 
 Surface and Volume Properties
  Accessible surface: 391.2  Positive charged surface: 273.651  Negative charged surface: 117.55  Volume: 169
  Hydrophobic surface: 168.695  Hydrophilic surface: 222.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.