logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03233987

 MMsINC code: MMs01320658
Type: Neutral
Formula: C18H15F4N5O3
SMILES:   FC(F)Oc1cc(OC(F)F)ccc1C(NNC(=O)Cn1nnc2c1cccc2)=C
InChI:   InChI=1/C18H15F4N5O3/c1-10(12-7-6-11(29-17(19)20)8-15(12)30-18(21)22)23-25-16(28)9-27-14-5-3-2-4-13(14)24-26-27/h2-8,17-18,23H,1,9H2,(H,25,28)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=116.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.342 g/mol  logS: -3.51871  SlogP: 4.032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0949254  Sterimol/B1: 2.097  Sterimol/B2: 3.83863  Sterimol/B3: 6.15367
  Sterimol/B4: 6.66382  Sterimol/L: 18.7371 
 
 Surface and Volume Properties
  Accessible surface: 657.391  Positive charged surface: 309.529  Negative charged surface: 347.862  Volume: 342.375
  Hydrophobic surface: 342.173  Hydrophilic surface: 315.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.