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IBS-ZINC05209616

 MMsINC code: MMs01931250
Type: Neutral
Formula: C18H15F3N4O3
SMILES:   FC(F)(F)c1[nH]nc(c1-c1ccccc1)-c1ccc(OCC(=O)NN)cc1O
InChI:   InChI=1/C18H15F3N4O3/c19-18(20,21)17-15(10-4-2-1-3-5-10)16(24-25-17)12-7-6-11(8-13(12)26)28-9-14(27)23-22/h1-8,26H,9,22H2,(H,23,27)(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.337 g/mol  logS: -5.79887  SlogP: 3.1483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617531  Sterimol/B1: 2.51  Sterimol/B2: 3.41175  Sterimol/B3: 4.07537
  Sterimol/B4: 9.0419  Sterimol/L: 17.8833 
 
 Surface and Volume Properties
  Accessible surface: 604.267  Positive charged surface: 330.52  Negative charged surface: 273.746  Volume: 325.875
  Hydrophobic surface: 272.522  Hydrophilic surface: 331.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.