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


PUBCHEM-ZINC00331936

 MMsINC code: MMs02656853
Type: Neutral
Formula: C7H10N2O
SMILES:   O(CC)c1nc(ncc1)C
InChI:   InChI=1/C7H10N2O/c1-3-10-7-4-5-8-6(2)9-7/h4-5H,3H2,1-2H3

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)=6.22954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.17 g/mol  logS: -0.96888  SlogP: 1.18372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374711  Sterimol/B1: 2.375  Sterimol/B2: 2.51187  Sterimol/B3: 3.6881
  Sterimol/B4: 4.66756  Sterimol/L: 10.6564 
 
 Surface and Volume Properties
  Accessible surface: 346.969  Positive charged surface: 256.221  Negative charged surface: 90.7483  Volume: 142.125
  Hydrophobic surface: 280.872  Hydrophilic surface: 66.097
 
 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.