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MAYBRIDGE-ZINC01040323

 MMsINC code: MMs02153704
Type: Neutral
Formula: C18H17F3N4O
SMILES:   FC(F)(F)c1nc2cc(ccc2n1C(C)C)C(=O)NCc1ccncc1
InChI:   InChI=1/C18H17F3N4O/c1-11(2)25-15-4-3-13(9-14(15)24-17(25)18(19,20)21)16(26)23-10-12-5-7-22-8-6-12/h3-9,11H,10H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.355 g/mol  logS: -3.89727  SlogP: 4.6344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566284  Sterimol/B1: 2.37266  Sterimol/B2: 2.43795  Sterimol/B3: 4.87965
  Sterimol/B4: 6.69062  Sterimol/L: 16.4997 
 
 Surface and Volume Properties
  Accessible surface: 591.514  Positive charged surface: 332.889  Negative charged surface: 258.624  Volume: 318.75
  Hydrophobic surface: 371.559  Hydrophilic surface: 219.955
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.