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CHEMBLOCK-ZINC01067895

 MMsINC code: MMs00512925
Type: Neutral
Formula: C20H13F4N3O
SMILES:   Fc1ccccc1COc1ccc(cc1)-c1n2C=C(C=Cc2nn1)C(F)(F)F
InChI:   InChI=1/C20H13F4N3O/c21-17-4-2-1-3-14(17)12-28-16-8-5-13(6-9-16)19-26-25-18-10-7-15(11-27(18)19)20(22,23)24/h1-11H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.336 g/mol  logS: -6.5015  SlogP: 5.7795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00847337  Sterimol/B1: 2.3439  Sterimol/B2: 2.77561  Sterimol/B3: 2.94405
  Sterimol/B4: 6.53238  Sterimol/L: 18.7888 
 
 Surface and Volume Properties
  Accessible surface: 606.507  Positive charged surface: 241.135  Negative charged surface: 365.372  Volume: 323.75
  Hydrophobic surface: 452.474  Hydrophilic surface: 154.033
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.