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


ACROSORGANICS-ZINC00225950

 MMsINC code: MMs00006515
Type: Tautomer
Formula: C12H10N3+
SMILES:   [nH+]1c2c([nH]c1-c1ncccc1)cccc2
InChI:   InChI=1/C12H9N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11/h1-8H,(H,14,15)/p+1

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)=44.0138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.233 g/mol  logS: -3.17651  SlogP: 2.044  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.56103e-08  Sterimol/B1: 2.09741  Sterimol/B2: 2.09771  Sterimol/B3: 3.29006
  Sterimol/B4: 4.73994  Sterimol/L: 13.6861 
 
 Surface and Volume Properties
  Accessible surface: 408.708  Positive charged surface: 260.986  Negative charged surface: 147.722  Volume: 196.5
  Hydrophobic surface: 324.315  Hydrophilic surface: 84.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs00006514
ACROSORGANICS-ZINC00225950