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


PUBCHEM-ZINC05523493

 MMsINC code: MMs03296781
Type: Neutral
Formula: C12H14N2O
SMILES:   O(\N=C(/CCCC)\C#N)c1ccccc1
InChI:   InChI=1/C12H14N2O/c1-2-3-7-11(10-13)14-15-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7H2,1H3/b14-11-

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)=44.5576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.257 g/mol  logS: -3.49871  SlogP: 3.13518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679524  Sterimol/B1: 2.90514  Sterimol/B2: 3.1256  Sterimol/B3: 4.30698
  Sterimol/B4: 5.63785  Sterimol/L: 14.9773 
 
 Surface and Volume Properties
  Accessible surface: 469.883  Positive charged surface: 284.167  Negative charged surface: 185.716  Volume: 216.375
  Hydrophobic surface: 368.856  Hydrophilic surface: 101.027
 
 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: no related molecules available.