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PUBCHEM-ZINC02877930

 MMsINC code: MMs02951227
Type: Neutral
Formula: C18H12F3N3O
SMILES:   FC(F)(F)c1cc(NC(=O)c2cnc(nc2)-c2ccccc2)ccc1
InChI:   InChI=1/C18H12F3N3O/c19-18(20,21)14-7-4-8-15(9-14)24-17(25)13-10-22-16(23-11-13)12-5-2-1-3-6-12/h1-11H,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.308 g/mol  logS: -5.99994  SlogP: 4.7262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115702  Sterimol/B1: 2.72685  Sterimol/B2: 3.30429  Sterimol/B3: 3.7116
  Sterimol/B4: 4.73176  Sterimol/L: 19.0089 
 
 Surface and Volume Properties
  Accessible surface: 568.589  Positive charged surface: 278.013  Negative charged surface: 285.041  Volume: 294.375
  Hydrophobic surface: 408.592  Hydrophilic surface: 159.997
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.