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


ACROSORGANICS-ZINC00119677

 MMsINC code: MMs00004162
Type: Ionized
Formula: C8H10N3+
SMILES:   [NH3+]Cc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)/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)=8.92337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.189 g/mol  logS: -1.27693  SlogP: 0.5712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195617  Sterimol/B1: 2.31157  Sterimol/B2: 2.44682  Sterimol/B3: 3.47061
  Sterimol/B4: 4.44132  Sterimol/L: 11.5618 
 
 Surface and Volume Properties
  Accessible surface: 345.38  Positive charged surface: 253.135  Negative charged surface: 92.2453  Volume: 150.25
  Hydrophobic surface: 225.614  Hydrophilic surface: 119.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00004160
ACROSORGANICS-ZINC00119677