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


CHEMDIV-ZINC06752498

 MMsINC code: MMs01015687
Type: Neutral
Formula: C10H10FN3
SMILES:   Fc1cc(ccc1C)-c1cn[nH]c1N
InChI:   InChI=1/C10H10FN3/c1-6-2-3-7(4-9(6)11)8-5-13-14-10(8)12/h2-5H,1H3,(H3,12,13,14)

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)=48.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.209 g/mol  logS: -2.73489  SlogP: 2.10642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595943  Sterimol/B1: 2.63145  Sterimol/B2: 2.81767  Sterimol/B3: 3.47528
  Sterimol/B4: 4.17131  Sterimol/L: 12.0145 
 
 Surface and Volume Properties
  Accessible surface: 381.373  Positive charged surface: 231.641  Negative charged surface: 149.732  Volume: 177.375
  Hydrophobic surface: 269.569  Hydrophilic surface: 111.804
 
 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.