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MAYBRIDGE-ZINC04299542

 MMsINC code: MMs02163320
Type: Neutral
Formula: C15H14F6N6O
SMILES:   FC(F)(F)c1nc(C)c(NC(=O)NCCNc2nc(ccn2)C(F)(F)F)cc1
InChI:   InChI=1/C15H14F6N6O/c1-8-9(2-3-10(25-8)14(16,17)18)26-13(28)24-7-6-23-12-22-5-4-11(27-12)15(19,20)21/h2-5H,6-7H2,1H3,(H,22,23,27)(H2,24,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.306 g/mol  logS: -3.99778  SlogP: 4.07422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013669  Sterimol/B1: 2.09762  Sterimol/B2: 2.78891  Sterimol/B3: 3.181
  Sterimol/B4: 6.64928  Sterimol/L: 20.8637 
 
 Surface and Volume Properties
  Accessible surface: 631.373  Positive charged surface: 320.715  Negative charged surface: 310.658  Volume: 314.875
  Hydrophobic surface: 302.778  Hydrophilic surface: 328.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.