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


PUBCHEM-ZINC06593905

 MMsINC code: MMs03812356
Type: Neutral
Formula: C7H12N2O
SMILES:   O=C(NCC#N)CCCC
InChI:   InChI=1/C7H12N2O/c1-2-3-4-7(10)9-6-5-8/h2-4,6H2,1H3,(H,9,10)

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)=1.90543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.186 g/mol  logS: -1.38005  SlogP: 0.816384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397807  Sterimol/B1: 2.37492  Sterimol/B2: 2.3759  Sterimol/B3: 2.92697
  Sterimol/B4: 3.20766  Sterimol/L: 13.8462 
 
 Surface and Volume Properties
  Accessible surface: 363.399  Positive charged surface: 253.019  Negative charged surface: 110.38  Volume: 150.5
  Hydrophobic surface: 197.705  Hydrophilic surface: 165.694
 
 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.