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


PUBCHEM-ZINC05283017

 MMsINC code: MMs03231460
Type: Neutral
Formula: C9H12N2O
SMILES:   O=C(NCCn1cccc1)C=C
InChI:   InChI=1/C9H12N2O/c1-2-9(12)10-5-8-11-6-3-4-7-11/h2-4,6-7H,1,5,8H2,(H,10,12)

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)=11.8255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.208 g/mol  logS: -0.39091  SlogP: 1.0567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727081  Sterimol/B1: 2.76741  Sterimol/B2: 3.57984  Sterimol/B3: 3.6411
  Sterimol/B4: 3.64979  Sterimol/L: 13.8938 
 
 Surface and Volume Properties
  Accessible surface: 395.452  Positive charged surface: 231.211  Negative charged surface: 164.241  Volume: 173.75
  Hydrophobic surface: 269.597  Hydrophilic surface: 125.855
 
 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: no related molecules available.