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PUBCHEM-ZINC06506259

 MMsINC code: MMs03775304
Type: Neutral
Formula: C19H17F3N4O2
SMILES:   Fc1c(F)c(F)ccc1NC(=O)C(N(Cc1nc(O)c2c(n1)cccc2)C)C
InChI:   InChI=1/C19H17F3N4O2/c1-10(18(27)24-14-8-7-12(20)16(21)17(14)22)26(2)9-15-23-13-6-4-3-5-11(13)19(28)25-15/h3-8,10H,9H2,1-2H3,(H,24,27)(H,23,25,28)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.365 g/mol  logS: -4.99558  SlogP: 3.4781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432329  Sterimol/B1: 2.38243  Sterimol/B2: 2.39729  Sterimol/B3: 4.35019
  Sterimol/B4: 8.67381  Sterimol/L: 17.201 
 
 Surface and Volume Properties
  Accessible surface: 614.548  Positive charged surface: 347.233  Negative charged surface: 262.183  Volume: 334.375
  Hydrophobic surface: 480.394  Hydrophilic surface: 134.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03775305
PUBCHEM-ZINC06506259