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


ASINEX-ZINC00355703

 MMsINC code: MMs00123482
Type: Neutral
Formula: C9H9N3
SMILES:   n1ccn(c1)-c1ccccc1N
InChI:   InChI=1/C9H9N3/c10-8-3-1-2-4-9(8)12-6-5-11-7-12/h1-7H,10H2

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)=57.8006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.192 g/mol  logS: -1.42785  SlogP: 1.4545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622785  Sterimol/B1: 2.70144  Sterimol/B2: 3.00925  Sterimol/B3: 3.57
  Sterimol/B4: 4.66273  Sterimol/L: 11.2665 
 
 Surface and Volume Properties
  Accessible surface: 342.005  Positive charged surface: 221.286  Negative charged surface: 120.719  Volume: 159
  Hydrophobic surface: 262.132  Hydrophilic surface: 79.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs00123483
ASINEX-ZINC00355703