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


PUBCHEM-ZINC06092762

 MMsINC code: MMs03538926
Type: Neutral
Formula: C13H13FN6O
SMILES:   Fc1ccc(cc1)C(O)(Cn1ncnc1)Cn1ncnc1
InChI:   InChI=1/C13H13FN6O/c14-12-3-1-11(2-4-12)13(21,5-19-9-15-7-17-19)6-20-10-16-8-18-20/h1-4,7-10,21H,5-6H2

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)=82.7695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.286 g/mol  logS: -2.02458  SlogP: 1.441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234205  Sterimol/B1: 2.43693  Sterimol/B2: 2.54386  Sterimol/B3: 4.76395
  Sterimol/B4: 6.89233  Sterimol/L: 13.2055 
 
 Surface and Volume Properties
  Accessible surface: 478.126  Positive charged surface: 326.844  Negative charged surface: 151.282  Volume: 254.625
  Hydrophobic surface: 324.294  Hydrophilic surface: 153.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.