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


CHEMBLOCK-ZINC00332241

 MMsINC code: MMs00504171
Type: Neutral
Formula: C7H6FN3
SMILES:   Fc1c2c([nH]nc2N)ccc1
InChI:   InChI=1/C7H6FN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)

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)=15.4442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.144 g/mol  logS: -1.99472  SlogP: 1.2842  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.18304e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09831  Sterimol/B3: 3.79238
  Sterimol/B4: 4.5639  Sterimol/L: 10.0516 
 
 Surface and Volume Properties
  Accessible surface: 310.248  Positive charged surface: 175.121  Negative charged surface: 129.316  Volume: 134.125
  Hydrophobic surface: 175.741  Hydrophilic surface: 134.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.