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PUBCHEM-ZINC00988351

MMsINC code: MMs02750666

Type: Neutral
Formula: C18H21F3N4
SMILES:   FC(F)(F)c1ccc(cc1)C1CC(CCC1)c1c(nc(nc1N)N)C
InChI:   InChI=1/C18H21F3N4/c1-10-15(16(22)25-17(23)24-10)13-4-2-3-12(9-13)11-5-7-14(8-6-11)18(19,20)21/h5-8,12-13H,2-4,9H2,1H3,(H4,22,23,24,25)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=671.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.388 g/mol  logS: -6.14913  SlogP: 4.72112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154357  Sterimol/B1: 2.42371  Sterimol/B2: 3.97021  Sterimol/B3: 5.97505
  Sterimol/B4: 6.37719  Sterimol/L: 14.849 
 
 Surface and Volume Properties
  Accessible surface: 548.223  Positive charged surface: 311.835  Negative charged surface: 236.388  Volume: 305.75
  Hydrophobic surface: 320.719  Hydrophilic surface: 227.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.