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PUBCHEM-ZINC02949223

MMsINC code: MMs02965025

Type: Neutral
Formula: C16H16N4S
SMILES:   s1c2ncccc2nc1N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C16H16N4S/c1-2-5-13(6-3-1)19-9-11-20(12-10-19)16-18-14-7-4-8-17-15(14)21-16/h1-8H,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=179.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.398 g/mol  logS: -3.97609  SlogP: 3.0179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024915  Sterimol/B1: 2.64333  Sterimol/B2: 3.02355  Sterimol/B3: 3.40949
  Sterimol/B4: 4.01953  Sterimol/L: 17.8724 
 
 Surface and Volume Properties
  Accessible surface: 525.696  Positive charged surface: 337.227  Negative charged surface: 188.469  Volume: 280.125
  Hydrophobic surface: 445.875  Hydrophilic surface: 79.821
 
 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.