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


PUBCHEM-ZINC06494239

 MMsINC code: MMs03767113
Type: Neutral
Formula: C14H15FN6O
SMILES:   Fc1ccc(cc1)C(O)(C(n1nncc1)C)Cn1ncnc1
InChI:   InChI=1/C14H15FN6O/c1-11(21-7-6-17-19-21)14(22,8-20-10-16-9-18-20)12-2-4-13(15)5-3-12/h2-7,9-11,22H,8H2,1H3/t11-,14+/m1/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)=97.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.313 g/mol  logS: -1.70959  SlogP: 1.8311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216239  Sterimol/B1: 2.93157  Sterimol/B2: 4.38997  Sterimol/B3: 4.8105
  Sterimol/B4: 5.10469  Sterimol/L: 13.328 
 
 Surface and Volume Properties
  Accessible surface: 479.051  Positive charged surface: 307.901  Negative charged surface: 171.15  Volume: 269.625
  Hydrophobic surface: 343.83  Hydrophilic surface: 135.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.