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ENAMINE-ZINC05265513

 MMsINC code: MMs01605233
Type: Neutral
Formula: C18H14F3N3O2
SMILES:   FC(F)(F)C1(NC(=O)n2c(nc3c2cccc3)C1)c1ccc(OC)cc1
InChI:   InChI=1/C18H14F3N3O2/c1-26-12-8-6-11(7-9-12)17(18(19,20)21)10-15-22-13-4-2-3-5-14(13)24(15)16(25)23-17/h2-9H,10H2,1H3,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.323 g/mol  logS: -4.84408  SlogP: 4.34787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198684  Sterimol/B1: 2.32363  Sterimol/B2: 3.90442  Sterimol/B3: 4.28029
  Sterimol/B4: 8.77538  Sterimol/L: 13.6522 
 
 Surface and Volume Properties
  Accessible surface: 542.16  Positive charged surface: 289.128  Negative charged surface: 253.032  Volume: 300.625
  Hydrophobic surface: 376.095  Hydrophilic surface: 166.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.