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


PUBCHEM-ZINC06511422

 MMsINC code: MMs03776528
Type: Neutral
Formula: C13H12F2N6O
SMILES:   Fc1cc(F)ccc1C(n1ncnc1)(Cn1ncnc1)CO
InChI:   InChI=1/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(5-22,21-9-17-7-19-21)4-20-8-16-6-18-20/h1-3,6-9,22H,4-5H2/t13-/m1/s1

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)=73.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.276 g/mol  logS: -2.31956  SlogP: 1.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252121  Sterimol/B1: 3.83167  Sterimol/B2: 3.94983  Sterimol/B3: 4.13613
  Sterimol/B4: 6.04917  Sterimol/L: 13.3821 
 
 Surface and Volume Properties
  Accessible surface: 472.14  Positive charged surface: 319.634  Negative charged surface: 152.506  Volume: 258.125
  Hydrophobic surface: 323.784  Hydrophilic surface: 148.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03776529
PUBCHEM-ZINC06511422