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PEAKDALE-ZINC01742458

 MMsINC code: MMs02615337
Type: Neutral
Formula: C17H20F3N5O
SMILES:   FC(F)(F)c1cc(ccc1)CNC(=O)c1nc(nc(N(C)C)c1)N(C)C
InChI:   InChI=1/C17H20F3N5O/c1-24(2)14-9-13(22-16(23-14)25(3)4)15(26)21-10-11-6-5-7-12(8-11)17(18,19)20/h5-9H,10H2,1-4H3,(H,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.375 g/mol  logS: -4.17906  SlogP: 3.1353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662556  Sterimol/B1: 2.15329  Sterimol/B2: 3.92907  Sterimol/B3: 4.41942
  Sterimol/B4: 8.45962  Sterimol/L: 16.9996 
 
 Surface and Volume Properties
  Accessible surface: 629.789  Positive charged surface: 428.385  Negative charged surface: 201.404  Volume: 332.75
  Hydrophobic surface: 450.343  Hydrophilic surface: 179.446
 
 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.