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ENAMINE-ZINC06550592

 MMsINC code: MMs01671205
Type: Neutral
Formula: C19H17F3N4
SMILES:   FC(F)(F)c1cc(ccc1)C1n2ncnc2NC(C1)c1ccc(cc1)C
InChI:   InChI=1/C19H17F3N4/c1-12-5-7-13(8-6-12)16-10-17(26-18(25-16)23-11-24-26)14-3-2-4-15(9-14)19(20,21)22/h2-9,11,16-17H,10H2,1H3,(H,23,24,25)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.367 g/mol  logS: -5.69247  SlogP: 5.25412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180932  Sterimol/B1: 3.10528  Sterimol/B2: 4.26993  Sterimol/B3: 5.0024
  Sterimol/B4: 7.39727  Sterimol/L: 14.6032 
 
 Surface and Volume Properties
  Accessible surface: 575.526  Positive charged surface: 302.41  Negative charged surface: 273.116  Volume: 315.375
  Hydrophobic surface: 371.867  Hydrophilic surface: 203.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.