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


ENAMINE-ZINC04923811

 MMsINC code: MMs01564765
Type: Neutral
Formula: C15H13N3
SMILES:   N(/Nc1cc(ccc1)C)=C\c1ccc(cc1)C#N
InChI:   InChI=1/C15H13N3/c1-12-3-2-4-15(9-12)18-17-11-14-7-5-13(10-16)6-8-14/h2-9,11,18H,1H3/b17-11+

Download   format file 
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)=67.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.29 g/mol  logS: -3.83176  SlogP: 3.3127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00291465  Sterimol/B1: 2.10371  Sterimol/B2: 2.51225  Sterimol/B3: 3.42937
  Sterimol/B4: 5.11238  Sterimol/L: 17.5611 
 
 Surface and Volume Properties
  Accessible surface: 498.936  Positive charged surface: 275.124  Negative charged surface: 223.812  Volume: 246.375
  Hydrophobic surface: 375.887  Hydrophilic surface: 123.049
 
 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: no related molecules available.