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NCID-ZINC01657392

 MMsINC code: MMs02295527
Type: Neutral
Formula: C8H10N4OS
SMILES:   S(CC)c1ncnc2n(cnc12)CO
InChI:   InChI=1/C8H10N4OS/c1-2-14-8-6-7(9-3-10-8)12(5-13)4-11-6/h3-4,13H,2,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.261 g/mol  logS: -2.52878  SlogP: 1.1545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164345  Sterimol/B1: 2.37558  Sterimol/B2: 2.37628  Sterimol/B3: 3.26852
  Sterimol/B4: 5.35978  Sterimol/L: 14.4316 
 
 Surface and Volume Properties
  Accessible surface: 412.254  Positive charged surface: 312.044  Negative charged surface: 100.209  Volume: 188.75
  Hydrophobic surface: 216.202  Hydrophilic surface: 196.052
 
 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.