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


CHEMBLOCK-ZINC06668600

 MMsINC code: MMs00582852
Type: Neutral
Formula: C13H12FN3O
SMILES:   Fc1ccc(cc1)C(=O)c1n2CCCc2nc1N
InChI:   InChI=1/C13H12FN3O/c14-9-5-3-8(4-6-9)12(18)11-13(15)16-10-2-1-7-17(10)11/h3-6H,1-2,7,15H2

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)=45.5057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.257 g/mol  logS: -2.65342  SlogP: 2.04797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166218  Sterimol/B1: 2.89662  Sterimol/B2: 3.82971  Sterimol/B3: 5.26497
  Sterimol/B4: 5.46667  Sterimol/L: 12.69 
 
 Surface and Volume Properties
  Accessible surface: 449.468  Positive charged surface: 280.397  Negative charged surface: 169.071  Volume: 221.875
  Hydrophobic surface: 331.538  Hydrophilic surface: 117.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.