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


ENAMINE-ZINC02619157

 MMsINC code: MMs01254232
Type: Neutral
Formula: C11H9N3
SMILES:   n1c2c(cccc2)c(C)c(C#N)c1N
InChI:   InChI=1/C11H9N3/c1-7-8-4-2-3-5-10(8)14-11(13)9(7)6-12/h2-5H,1H3,(H2,13,14)

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)=45.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.214 g/mol  logS: -2.83041  SlogP: 1.9971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122  Sterimol/B1: 1.969  Sterimol/B2: 2.1029  Sterimol/B3: 2.51179
  Sterimol/B4: 6.82252  Sterimol/L: 11.635 
 
 Surface and Volume Properties
  Accessible surface: 371.928  Positive charged surface: 206.227  Negative charged surface: 160.391  Volume: 181.125
  Hydrophobic surface: 222.079  Hydrophilic surface: 149.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01254233
ENAMINE-ZINC02619157