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NCID-ZINC01622568

 MMsINC code: MMs02270252
Type: Neutral
Formula: C17H19F3N4O
SMILES:   FC(F)(F)c1cc(NC(=O)c2nc(nc(CCC)c2CC)N)ccc1
InChI:   InChI=1/C17H19F3N4O/c1-3-6-13-12(4-2)14(24-16(21)23-13)15(25)22-11-8-5-7-10(9-11)17(18,19)20/h5,7-9H,3-4,6H2,1-2H3,(H,22,25)(H2,21,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.36 g/mol  logS: -5.49589  SlogP: 4.15624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580242  Sterimol/B1: 2.89509  Sterimol/B2: 3.06212  Sterimol/B3: 4.73798
  Sterimol/B4: 7.71245  Sterimol/L: 16.3778 
 
 Surface and Volume Properties
  Accessible surface: 594.833  Positive charged surface: 341.617  Negative charged surface: 253.216  Volume: 311.625
  Hydrophobic surface: 318.242  Hydrophilic surface: 276.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.