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PUBCHEM-ZINC02584053

 MMsINC code: MMs02904493
Type: Neutral
Formula: C5H4N2S
SMILES:   s1cc(nc1)CC#N
InChI:   InChI=1/C5H4N2S/c6-2-1-5-3-8-4-7-5/h3-4H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.167 g/mol  logS: -0.81983  SlogP: 1.20915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107436  Sterimol/B1: 2.46964  Sterimol/B2: 2.71444  Sterimol/B3: 3.18844
  Sterimol/B4: 4.81078  Sterimol/L: 9.17419 
 
 Surface and Volume Properties
  Accessible surface: 285.835  Positive charged surface: 152.574  Negative charged surface: 133.261  Volume: 113.875
  Hydrophobic surface: 155.918  Hydrophilic surface: 129.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.