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NIH-ZINC06558910

 MMsINC code: MMs02540734
Type: Neutral
Formula: C19H18F3N3O5
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1cccnc1)c1cccc(OC)c1OC
InChI:   InChI=1/C19H18F3N3O5/c1-29-12-7-3-6-11(16(12)30-2)14-13(15(26)10-5-4-8-23-9-10)18(28,19(20,21)22)25-17(27)24-14/h3-9,13-14,28H,1-2H3,(H2,24,25,27)/t13-,14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.363 g/mol  logS: -3.15583  SlogP: 2.7181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297222  Sterimol/B1: 3.66657  Sterimol/B2: 4.64385  Sterimol/B3: 5.29051
  Sterimol/B4: 7.06569  Sterimol/L: 13.8761 
 
 Surface and Volume Properties
  Accessible surface: 582.598  Positive charged surface: 370.947  Negative charged surface: 211.651  Volume: 348.375
  Hydrophobic surface: 363.035  Hydrophilic surface: 219.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.