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ASINEX-ZINC02287924

 MMsINC code: MMs00267670
Type: Neutral
Formula: C18H17F3N4O2
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1ccc(OC)cc1)C(=O)NCCC
InChI:   InChI=1/C18H17F3N4O2/c1-3-8-22-17(26)14-10-16-23-13(11-4-6-12(27-2)7-5-11)9-15(18(19,20)21)25(16)24-14/h4-7,9-10H,3,8H2,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.354 g/mol  logS: -4.93134  SlogP: 3.989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00694882  Sterimol/B1: 2.63471  Sterimol/B2: 2.64143  Sterimol/B3: 4.38035
  Sterimol/B4: 5.44916  Sterimol/L: 21.6909 
 
 Surface and Volume Properties
  Accessible surface: 629.908  Positive charged surface: 347.693  Negative charged surface: 282.214  Volume: 326.875
  Hydrophobic surface: 418.909  Hydrophilic surface: 210.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.