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NCID-ZINC01671960

 MMsINC code: MMs02308051
Type: Neutral
Formula: C8H10N4OS
SMILES:   S(CCO)c1ncnc2n(cnc12)C
InChI:   InChI=1/C8H10N4OS/c1-12-5-11-6-7(12)9-4-10-8(6)14-3-2-13/h4-5,13H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.261 g/mol  logS: -2.49607  SlogP: 0.8069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160965  Sterimol/B1: 2.38115  Sterimol/B2: 2.51347  Sterimol/B3: 4.13832
  Sterimol/B4: 4.55027  Sterimol/L: 14.3586 
 
 Surface and Volume Properties
  Accessible surface: 414.508  Positive charged surface: 331.795  Negative charged surface: 82.713  Volume: 187.75
  Hydrophobic surface: 248.534  Hydrophilic surface: 165.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.