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


CHEMBLOCK-ZINC04623387

 MMsINC code: MMs00563686
Type: Neutral
Formula: C10H12N3+
SMILES:   [nH+]1c(n(cc1N)-c1ccccc1)C
InChI:   InChI=1/C10H11N3/c1-8-12-10(11)7-13(8)9-5-3-2-4-6-9/h2-7H,11H2,1H3/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)=22.2726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.227 g/mol  logS: -1.70701  SlogP: 1.18202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451819  Sterimol/B1: 2.0186  Sterimol/B2: 2.15758  Sterimol/B3: 3.212
  Sterimol/B4: 6.15423  Sterimol/L: 12.3834 
 
 Surface and Volume Properties
  Accessible surface: 382.432  Positive charged surface: 271.454  Negative charged surface: 110.978  Volume: 181
  Hydrophobic surface: 250.994  Hydrophilic surface: 131.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00563687
CHEMBLOCK-ZINC04623387