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PUBCHEM-ZINC02871962

 MMsINC code: MMs02949081
Type: Neutral
Formula: C10H12N6S
SMILES:   S(CC#N)C1=NN1c1nc(nc(C)c1CC)N
InChI:   InChI=1/C10H12N6S/c1-3-7-6(2)13-9(12)14-8(7)16-10(15-16)17-5-4-11/h3,5H2,1-2H3,(H2,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.314 g/mol  logS: -3.78754  SlogP: 1.27737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039327  Sterimol/B1: 2.07832  Sterimol/B2: 2.56007  Sterimol/B3: 3.78779
  Sterimol/B4: 8.15251  Sterimol/L: 15.6382 
 
 Surface and Volume Properties
  Accessible surface: 477.808  Positive charged surface: 290.91  Negative charged surface: 186.898  Volume: 231.75
  Hydrophobic surface: 184.36  Hydrophilic surface: 293.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.