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


OAKWOOD-ZINC02777915

 MMsINC code: MMs02547934
Type: Ionized
Formula: C17H17F3N3O2-
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C(C)C)C(=O)[O-]
InChI:   InChI=1/C17H18F3N3O2/c1-9(2)10-3-5-11(6-4-10)13-7-14(17(18,19)20)23-15(22-13)12(8-21-23)16(24)25/h3-6,8-9,13-14,22H,7H2,1-2H3,(H,24,25)/p-1/t13-,14-/m0/s1

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)=43.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.336 g/mol  logS: -4.75836  SlogP: 3.6412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121124  Sterimol/B1: 3.7611  Sterimol/B2: 3.82096  Sterimol/B3: 4.18934
  Sterimol/B4: 6.49984  Sterimol/L: 14.8015 
 
 Surface and Volume Properties
  Accessible surface: 551.081  Positive charged surface: 294.605  Negative charged surface: 256.476  Volume: 302
  Hydrophobic surface: 310.802  Hydrophilic surface: 240.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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
  search links for this molecule:  
   
Parent related molecule:


MMs02547933
OAKWOOD-ZINC02777915