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


CHEMBLOCK-ZINC04786456

 MMsINC code: MMs00580316
Type: Neutral
Formula: C17H14FN3O
SMILES:   Fc1ccc(cc1)\C=C\c1nc(n(n1)C)-c1ccccc1O
InChI:   InChI=1/C17H14FN3O/c1-21-17(14-4-2-3-5-15(14)22)19-16(20-21)11-8-12-6-9-13(18)10-7-12/h2-11,22H,1H3/b11-8+

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)=71.5088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.317 g/mol  logS: -4.57518  SlogP: 3.8564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203362  Sterimol/B1: 2.2348  Sterimol/B2: 2.66897  Sterimol/B3: 3.49635
  Sterimol/B4: 6.88258  Sterimol/L: 17.8866 
 
 Surface and Volume Properties
  Accessible surface: 545.297  Positive charged surface: 307.884  Negative charged surface: 237.413  Volume: 280.25
  Hydrophobic surface: 471.47  Hydrophilic surface: 73.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.