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PUBCHEM-ZINC04228173

 MMsINC code: MMs03104055
Type: Neutral
Formula: C5H4N2S
SMILES:   s1ccnc1CC#N
InChI:   InChI=1/C5H4N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.167 g/mol  logS: -0.49873  SlogP: 1.20915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12977  Sterimol/B1: 2.27469  Sterimol/B2: 2.66212  Sterimol/B3: 3.6425
  Sterimol/B4: 4.41769  Sterimol/L: 9.54162 
 
 Surface and Volume Properties
  Accessible surface: 290.978  Positive charged surface: 156.379  Negative charged surface: 134.6  Volume: 113.5
  Hydrophobic surface: 186.465  Hydrophilic surface: 104.513
 
 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.