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


NCID-ZINC01754801

 MMsINC code: MMs02364063
Type: Neutral
Formula: C8H12N2O2
SMILES:   O=C1N(CCCC)C(=O)NC=C1
InChI:   InChI=1/C8H12N2O2/c1-2-3-6-10-7(11)4-5-9-8(10)12/h4-5H,2-3,6H2,1H3,(H,9,12)

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)=-14.5962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -1.35126  SlogP: 0.852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093745  Sterimol/B1: 2.10292  Sterimol/B2: 3.88668  Sterimol/B3: 3.95559
  Sterimol/B4: 3.97581  Sterimol/L: 12.3312 
 
 Surface and Volume Properties
  Accessible surface: 362.608  Positive charged surface: 231.549  Negative charged surface: 131.058  Volume: 164.875
  Hydrophobic surface: 237.656  Hydrophilic surface: 124.952
 
 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.