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


ACROSORGANICS-ZINC03951312

 MMsINC code: MMs00016404
Type: Ionized
Formula: C10H16N3+
SMILES:   [NH3+]Cc1cc(ccc1)CNC(=N)C
InChI:   InChI=1/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)/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)=10.8335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.259 g/mol  logS: -1.37966  SlogP: 1.04807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119852  Sterimol/B1: 2.09998  Sterimol/B2: 2.80586  Sterimol/B3: 4.44329
  Sterimol/B4: 5.81861  Sterimol/L: 12.1875 
 
 Surface and Volume Properties
  Accessible surface: 426.025  Positive charged surface: 310.82  Negative charged surface: 115.205  Volume: 198.875
  Hydrophobic surface: 274.443  Hydrophilic surface: 151.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00016402
ACROSORGANICS-ZINC03951312