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KEYORGANICS-ZINC01386551

MMsINC code: MMs02096696

Type: Neutral
Formula: C21H17F3N4O2
SMILES:   FC(F)(F)c1ccc(-n2nnc(c2)C(=O)c2cc(N3CC(C)(C)C3=O)ccc2)cc1
InChI:   InChI=1/C21H17F3N4O2/c1-20(2)12-27(19(20)30)16-5-3-4-13(10-16)18(29)17-11-28(26-25-17)15-8-6-14(7-9-15)21(22,23)24/h3-11H,12H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.387 g/mol  logS: -4.87173  SlogP: 4.2014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153367  Sterimol/B1: 2.37346  Sterimol/B2: 2.96253  Sterimol/B3: 4.86252
  Sterimol/B4: 6.20759  Sterimol/L: 21.1455 
 
 Surface and Volume Properties
  Accessible surface: 658.031  Positive charged surface: 261.668  Negative charged surface: 369.532  Volume: 360
  Hydrophobic surface: 394.063  Hydrophilic surface: 263.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.