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COMGENEX-ZINC06774601

 MMsINC code: MMs01206663
Type: Neutral
Formula: C16H16F3N3O3
SMILES:   FC(F)(F)c1n(ncc1C(=O)N1CCOCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C16H16F3N3O3/c1-24-12-4-2-11(3-5-12)22-14(16(17,18)19)13(10-20-22)15(23)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.316 g/mol  logS: -3.13026  SlogP: 2.6836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502093  Sterimol/B1: 2.73921  Sterimol/B2: 3.53428  Sterimol/B3: 4.38644
  Sterimol/B4: 5.47351  Sterimol/L: 17.7204 
 
 Surface and Volume Properties
  Accessible surface: 544.217  Positive charged surface: 358.841  Negative charged surface: 185.377  Volume: 297.875
  Hydrophobic surface: 402.453  Hydrophilic surface: 141.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.