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NCID-ZINC01653118

 MMsINC code: MMs02292207
Type: Neutral
Formula: C8H10N4S
SMILES:   S(C)c1ncnc2n(cnc12)CC
InChI:   InChI=1/C8H10N4S/c1-3-12-5-11-6-7(12)9-4-10-8(6)13-2/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.262 g/mol  logS: -3.02582  SlogP: 1.8345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048461  Sterimol/B1: 2.15884  Sterimol/B2: 3.50829  Sterimol/B3: 3.90745
  Sterimol/B4: 4.61932  Sterimol/L: 13.0386 
 
 Surface and Volume Properties
  Accessible surface: 390.765  Positive charged surface: 275.428  Negative charged surface: 115.337  Volume: 180.125
  Hydrophobic surface: 250.579  Hydrophilic surface: 140.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.