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IFLAB-ZINC04140118

 MMsINC code: MMs02022269
Type: Neutral
Formula: C19H19F3N4O3
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1cccnc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H19F3N4O3/c1-26(2)13-7-5-11(6-8-13)15-14(16(27)12-4-3-9-23-10-12)18(29,19(20,21)22)25-17(28)24-15/h3-10,14-15,29H,1-2H3,(H2,24,25,28)/t14-,15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.38 g/mol  logS: -2.98248  SlogP: 2.7669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192641  Sterimol/B1: 2.72956  Sterimol/B2: 4.3059  Sterimol/B3: 5.9493
  Sterimol/B4: 7.35174  Sterimol/L: 14.285 
 
 Surface and Volume Properties
  Accessible surface: 589.273  Positive charged surface: 371.452  Negative charged surface: 217.822  Volume: 344
  Hydrophobic surface: 374.779  Hydrophilic surface: 214.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.