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PUBCHEM-ZINC02611544

 MMsINC code: MMs02907000
Type: Neutral
Formula: C9H9N3S
SMILES:   S(CC#N)c1ncnc2c1CCC2
InChI:   InChI=1/C9H9N3S/c10-4-5-13-9-7-2-1-3-8(7)11-6-12-9/h6H,1-3,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.258 g/mol  logS: -2.57136  SlogP: 1.58092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419409  Sterimol/B1: 2.5091  Sterimol/B2: 2.67981  Sterimol/B3: 2.79239
  Sterimol/B4: 6.10515  Sterimol/L: 12.5153 
 
 Surface and Volume Properties
  Accessible surface: 387.025  Positive charged surface: 259.368  Negative charged surface: 127.657  Volume: 178.125
  Hydrophobic surface: 207.474  Hydrophilic surface: 179.551
 
 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.