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


PUBCHEM-ZINC06621826

 MMsINC code: MMs03825430
Type: Neutral
Formula: C10H9FN4O
SMILES:   Fc1cc(N=Nc2c([nH]nc2O)C)ccc1
InChI:   InChI=1/C10H9FN4O/c1-6-9(10(16)15-12-6)14-13-8-4-2-3-7(11)5-8/h2-5H,1H3,(H2,12,15,16)/b14-13+

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)=44.2345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.207 g/mol  logS: -2.2714  SlogP: 2.97822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0089191  Sterimol/B1: 2.11156  Sterimol/B2: 2.4226  Sterimol/B3: 2.49593
  Sterimol/B4: 6.50118  Sterimol/L: 13.114 
 
 Surface and Volume Properties
  Accessible surface: 418.479  Positive charged surface: 230.306  Negative charged surface: 188.173  Volume: 193.375
  Hydrophobic surface: 292.031  Hydrophilic surface: 126.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03825431
PUBCHEM-ZINC06621826