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


PUBCHEM-ZINC00085219

 MMsINC code: MMs02632112
Type: Neutral
Formula: C12H8FN3
SMILES:   Fc1ccc(cc1)-c1[nH]c2c(n1)cncc2
InChI:   InChI=1/C12H8FN3/c13-9-3-1-8(2-4-9)12-15-10-5-6-14-7-11(10)16-12/h1-7H,(H,15,16)

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)=44.7107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.215 g/mol  logS: -3.52708  SlogP: 2.764  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.63251e-06  Sterimol/B1: 2.09969  Sterimol/B2: 2.10391  Sterimol/B3: 2.9271
  Sterimol/B4: 4.93775  Sterimol/L: 14.0483 
 
 Surface and Volume Properties
  Accessible surface: 400.09  Positive charged surface: 242.844  Negative charged surface: 157.246  Volume: 195.125
  Hydrophobic surface: 349.26  Hydrophilic surface: 50.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02632113
PUBCHEM-ZINC00085219