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ASINEX-ZINC03161448

 MMsINC code: MMs00287459
Type: Neutral
Formula: C11H14N4S
SMILES:   s1c(C)c(nc1N(CCC#N)CCC#N)C
InChI:   InChI=1/C11H14N4S/c1-9-10(2)16-11(14-9)15(7-3-5-12)8-4-6-13/h3-4,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.327 g/mol  logS: -1.92902  SlogP: 2.39371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835785  Sterimol/B1: 2.39685  Sterimol/B2: 3.56002  Sterimol/B3: 4.98294
  Sterimol/B4: 7.30423  Sterimol/L: 11.9885 
 
 Surface and Volume Properties
  Accessible surface: 478.511  Positive charged surface: 298.186  Negative charged surface: 180.325  Volume: 233.875
  Hydrophobic surface: 298.189  Hydrophilic surface: 180.322
 
 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.