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


CHEMBLOCK-ZINC00067790

 MMsINC code: MMs00493369
Type: Neutral
Formula: C9H10FN6+
SMILES:   Fc1ccccc1N\N=C\1/C(=NNC/1=[NH2+])N
InChI:   InChI=1/C9H9FN6/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,13H,(H4,11,12,14,15,16)/p+1

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)=83.1322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.219 g/mol  logS: -2.81582  SlogP: -1.3734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381297  Sterimol/B1: 2.097  Sterimol/B2: 2.45409  Sterimol/B3: 3.27049
  Sterimol/B4: 6.10711  Sterimol/L: 12.9937 
 
 Surface and Volume Properties
  Accessible surface: 416.017  Positive charged surface: 258.589  Negative charged surface: 157.428  Volume: 195.5
  Hydrophobic surface: 194.963  Hydrophilic surface: 221.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00493370
CHEMBLOCK-ZINC00067790