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CHEMDIV-ZINC04602858

 MMsINC code: MMs00939189
Type: Neutral
Formula: C22H17F3N4O
SMILES:   FC(F)(F)C=1n2ncc(c2N=C(C=1)c1ccc(cc1)C)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H17F3N4O/c1-13-3-7-15(8-4-13)18-11-19(22(23,24)25)29-20(28-18)17(12-26-29)21(30)27-16-9-5-14(2)6-10-16/h3-12H,1-2H3,(H,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.399 g/mol  logS: -6.97076  SlogP: 5.70974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131682  Sterimol/B1: 2.26272  Sterimol/B2: 2.58095  Sterimol/B3: 2.92758
  Sterimol/B4: 10.8528  Sterimol/L: 17.514 
 
 Surface and Volume Properties
  Accessible surface: 667.637  Positive charged surface: 322.433  Negative charged surface: 345.204  Volume: 360.5
  Hydrophobic surface: 511.832  Hydrophilic surface: 155.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.