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ASINEX-ZINC00039125

 MMsINC code: MMs00062351
Type: Neutral
Formula: C18H12F3N3O
SMILES:   FC(F)(F)C=1C=Cc2n(C=1)c(nn2)-c1c2c(ccc1OC)cccc2
InChI:   InChI=1/C18H12F3N3O/c1-25-14-8-6-11-4-2-3-5-13(11)16(14)17-23-22-15-9-7-12(10-24(15)17)18(19,20)21/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.308 g/mol  logS: -6.3165  SlogP: 4.9568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105499  Sterimol/B1: 1.97169  Sterimol/B2: 2.58786  Sterimol/B3: 4.98002
  Sterimol/B4: 8.07893  Sterimol/L: 13.7434 
 
 Surface and Volume Properties
  Accessible surface: 523.161  Positive charged surface: 236.854  Negative charged surface: 274.964  Volume: 292.125
  Hydrophobic surface: 383.349  Hydrophilic surface: 139.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.