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CHEMBRIDGE-ZINC04841880

 MMsINC code: MMs00799133
Type: Neutral
Formula: C17H12F3N3O2
SMILES:   FC(F)(F)C(=O)Nc1cc(ccc1)-c1oc(nn1)-c1cc(ccc1)C
InChI:   InChI=1/C17H12F3N3O2/c1-10-4-2-5-11(8-10)14-22-23-15(25-14)12-6-3-7-13(9-12)21-16(24)17(18,19)20/h2-9H,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.296 g/mol  logS: -7.79657  SlogP: 4.63272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00757094  Sterimol/B1: 2.66252  Sterimol/B2: 2.78827  Sterimol/B3: 3.0331
  Sterimol/B4: 7.3099  Sterimol/L: 17.9322 
 
 Surface and Volume Properties
  Accessible surface: 581.945  Positive charged surface: 253.615  Negative charged surface: 328.331  Volume: 291
  Hydrophobic surface: 359.774  Hydrophilic surface: 222.171
 
 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.