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CHEMSTAR-ZINC04545316

 MMsINC code: MMs01116720
Type: Neutral
Formula: C20H12F3N3O2
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)N\N=C\c1oc(cc1)-c1ccc(cc1)C#N
InChI:   InChI=1/C20H12F3N3O2/c21-20(22,23)16-3-1-2-15(10-16)19(27)26-25-12-17-8-9-18(28-17)14-6-4-13(11-24)5-7-14/h1-10,12H,(H,26,27)/b25-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.329 g/mol  logS: -7.09238  SlogP: 4.91248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00228711  Sterimol/B1: 2.15704  Sterimol/B2: 2.81379  Sterimol/B3: 4.11626
  Sterimol/B4: 6.82524  Sterimol/L: 20.5692 
 
 Surface and Volume Properties
  Accessible surface: 638.993  Positive charged surface: 278.791  Negative charged surface: 360.202  Volume: 329
  Hydrophobic surface: 372.179  Hydrophilic surface: 266.814
 
 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.