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


MAYBRIDGE-ZINC01019761

 MMsINC code: MMs02147797
Type: Neutral
Formula: C11H9N3
SMILES:   n1ccn(c1)Cc1ccc(cc1)C#N
InChI:   InChI=1/C11H9N3/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14/h1-6,9H,8H2

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)=35.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.214 g/mol  logS: -2.00194  SlogP: 2.06948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137607  Sterimol/B1: 2.46236  Sterimol/B2: 3.22503  Sterimol/B3: 3.59362
  Sterimol/B4: 4.97633  Sterimol/L: 12.7755 
 
 Surface and Volume Properties
  Accessible surface: 389.34  Positive charged surface: 244.049  Negative charged surface: 145.29  Volume: 184.875
  Hydrophobic surface: 265.014  Hydrophilic surface: 124.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02147798
MAYBRIDGE-ZINC01019761