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ENAMINE-ZINC03184172

 MMsINC code: MMs01298788
Type: Neutral
Formula: C16H16N6S
SMILES:   s1cccc1C=1Nc2n(nnn2)C(C=1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C16H16N6S/c1-21(2)12-7-5-11(6-8-12)14-10-13(15-4-3-9-23-15)17-16-18-19-20-22(14)16/h3-10,14H,1-2H3,(H,17,18,20)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.412 g/mol  logS: -3.61776  SlogP: 2.9521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122732  Sterimol/B1: 3.32925  Sterimol/B2: 4.3005  Sterimol/B3: 4.50627
  Sterimol/B4: 6.79339  Sterimol/L: 15.3847 
 
 Surface and Volume Properties
  Accessible surface: 549.54  Positive charged surface: 302.196  Negative charged surface: 214.379  Volume: 300.75
  Hydrophobic surface: 465.132  Hydrophilic surface: 84.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.