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


MAYBRIDGE-ZINC04324566

 MMsINC code: MMs02166680
Type: Neutral
Formula: C18H18F3N3O4
SMILES:   FC(F)(F)c1nc2c(cccc2)c(N2CCN(CC2)C(=O)COCC(O)=O)c1
InChI:   InChI=1/C18H18F3N3O4/c19-18(20,21)15-9-14(12-3-1-2-4-13(12)22-15)23-5-7-24(8-6-23)16(25)10-28-11-17(26)27/h1-4,9H,5-8,10-11H2,(H,26,27)

Download   format file 
Drug Similarity  |  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)=173.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.353 g/mol  logS: -3.4642  SlogP: 2.3149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615971  Sterimol/B1: 2.56457  Sterimol/B2: 2.81399  Sterimol/B3: 4.69165
  Sterimol/B4: 8.30784  Sterimol/L: 18.9881 
 
 Surface and Volume Properties
  Accessible surface: 624.652  Positive charged surface: 351.052  Negative charged surface: 269.754  Volume: 331.25
  Hydrophobic surface: 346.722  Hydrophilic surface: 277.93
 
 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


MMs02166681
MAYBRIDGE-ZINC04324566