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


IBS-ZINC05192221

 MMsINC code: MMs01928629
Type: Neutral
Formula: C18H17FN6O3
SMILES:   Fc1cc(Nc2nc(nc(N)c2[N+](=O)[O-])Nc2ccc(OCC)cc2)ccc1
InChI:   InChI=1/C18H17FN6O3/c1-2-28-14-8-6-12(7-9-14)22-18-23-16(20)15(25(26)27)17(24-18)21-13-5-3-4-11(19)10-13/h3-10H,2H2,1H3,(H4,20,21,22,23,24)

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)=78.8247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.371 g/mol  logS: -5.93632  SlogP: 3.992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227047  Sterimol/B1: 2.97671  Sterimol/B2: 3.35511  Sterimol/B3: 5.12357
  Sterimol/B4: 6.38039  Sterimol/L: 18.8232 
 
 Surface and Volume Properties
  Accessible surface: 632.767  Positive charged surface: 355.369  Negative charged surface: 277.398  Volume: 334.5
  Hydrophobic surface: 416.097  Hydrophilic surface: 216.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.