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IBS-ZINC02214517

 MMsINC code: MMs01805115
Type: Neutral
Formula: C19H16F3N3O3
SMILES:   FC(F)(F)c1ccccc1NC(=O)CCc1onc(n1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H16F3N3O3/c1-27-13-8-6-12(7-9-13)18-24-17(28-25-18)11-10-16(26)23-15-5-3-2-4-14(15)19(20,21)22/h2-9H,10-11H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.349 g/mol  logS: -6.20404  SlogP: 4.64677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299789  Sterimol/B1: 2.50902  Sterimol/B2: 2.98808  Sterimol/B3: 4.52118
  Sterimol/B4: 6.20756  Sterimol/L: 21.0616 
 
 Surface and Volume Properties
  Accessible surface: 645.856  Positive charged surface: 348.173  Negative charged surface: 297.683  Volume: 332.25
  Hydrophobic surface: 463.798  Hydrophilic surface: 182.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.