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ASINEX-ZINC00869777

 MMsINC code: MMs00201169
Type: Neutral
Formula: C17H15F6N3O2
SMILES:   FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C17H15F6N3O2/c18-16(19,20)15-12-3-1-2-4-13(12)26(25-15)9-14(27)24-10-5-7-11(8-6-10)28-17(21,22)23/h5-8H,1-4,9H2,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.314 g/mol  logS: -5.19897  SlogP: 5.31574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886905  Sterimol/B1: 3.62907  Sterimol/B2: 4.34342  Sterimol/B3: 4.35263
  Sterimol/B4: 6.11036  Sterimol/L: 17.063 
 
 Surface and Volume Properties
  Accessible surface: 603.285  Positive charged surface: 288.278  Negative charged surface: 315.007  Volume: 317.25
  Hydrophobic surface: 330.473  Hydrophilic surface: 272.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.