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PUBCHEM-ZINC06494195

 MMsINC code: MMs03767074
Type: Neutral
Formula: C7H8N4S
SMILES:   SC=1Nc2nc(ncc2CN=1)C
InChI:   InChI=1/C7H8N4S/c1-4-8-2-5-3-9-7(12)11-6(5)10-4/h2H,3H2,1H3,(H2,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.4789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.235 g/mol  logS: -2.05497  SlogP: 1.26272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308999  Sterimol/B1: 2.52049  Sterimol/B2: 2.68851  Sterimol/B3: 3.48151
  Sterimol/B4: 4.97133  Sterimol/L: 11.873 
 
 Surface and Volume Properties
  Accessible surface: 361.436  Positive charged surface: 235.507  Negative charged surface: 125.929  Volume: 162.625
  Hydrophobic surface: 200.476  Hydrophilic surface: 160.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.