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CHEMBRIDGE-ZINC02452275

 MMsINC code: MMs00709365
Type: Neutral
Formula: C20H17FN4O2
SMILES:   Fc1cc(ccc1)C(=O)Nc1n(ncc1C(=O)NCC=C)-c1ccccc1
InChI:   InChI=1/C20H17FN4O2/c1-2-11-22-20(27)17-13-23-25(16-9-4-3-5-10-16)18(17)24-19(26)14-7-6-8-15(21)12-14/h2-10,12-13H,1,11H2,(H,22,27)(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.38 g/mol  logS: -4.75738  SlogP: 3.1795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599097  Sterimol/B1: 2.671  Sterimol/B2: 3.94085  Sterimol/B3: 6.37287
  Sterimol/B4: 6.57145  Sterimol/L: 16.5525 
 
 Surface and Volume Properties
  Accessible surface: 618.804  Positive charged surface: 343.503  Negative charged surface: 275.301  Volume: 337.25
  Hydrophobic surface: 487.216  Hydrophilic surface: 131.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.