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ENAMINE-ZINC05937566

 MMsINC code: MMs01646565
Type: Neutral
Formula: C21H18FN7O
SMILES:   Fc1ccc(cc1)C(=O)NNc1nnc(Nc2n(nc(c2)C)-c2ccccc2)cc1
InChI:   InChI=1/C21H18FN7O/c1-14-13-20(29(28-14)17-5-3-2-4-6-17)23-18-11-12-19(25-24-18)26-27-21(30)15-7-9-16(22)10-8-15/h2-13H,1H3,(H,23,24)(H,25,26)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.421 g/mol  logS: -5.10322  SlogP: 3.61032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00626575  Sterimol/B1: 2.1974  Sterimol/B2: 2.58084  Sterimol/B3: 2.7984
  Sterimol/B4: 9.5953  Sterimol/L: 20.9423 
 
 Surface and Volume Properties
  Accessible surface: 695.527  Positive charged surface: 357.568  Negative charged surface: 337.959  Volume: 369.25
  Hydrophobic surface: 570.61  Hydrophilic surface: 124.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.