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CHEMBRIDGE-ZINC02274264

 MMsINC code: MMs00705812
Type: Neutral
Formula: C21H19F3N6O2
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1ccc(OC)cc1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C21H19F3N6O2/c1-32-15-5-3-14(4-6-15)16-11-18(21(22,23)24)30-19(27-16)12-17(28-30)20(31)26-7-2-9-29-10-8-25-13-29/h3-6,8,10-13H,2,7,9H2,1H3,(H,26,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.417 g/mol  logS: -4.8967  SlogP: 4.1322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116882  Sterimol/B1: 3.49161  Sterimol/B2: 3.72546  Sterimol/B3: 4.85859
  Sterimol/B4: 5.03824  Sterimol/L: 24.0004 
 
 Surface and Volume Properties
  Accessible surface: 736.414  Positive charged surface: 436.222  Negative charged surface: 300.192  Volume: 384
  Hydrophobic surface: 506.605  Hydrophilic surface: 229.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.