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


PUBCHEM-ZINC02000405

 MMsINC code: MMs02842709
Type: Neutral
Formula: C7H14N2O
SMILES:   O=C(N)CC1CCC1NC
InChI:   InChI=1/C7H14N2O/c1-9-6-3-2-5(6)4-7(8)10/h5-6,9H,2-4H2,1H3,(H2,8,10)/t5-,6-/m0/s1

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)=23.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.202 g/mol  logS: -0.14667  SlogP: -0.1402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138644  Sterimol/B1: 2.50188  Sterimol/B2: 2.96542  Sterimol/B3: 3.46867
  Sterimol/B4: 5.46987  Sterimol/L: 10.8976 
 
 Surface and Volume Properties
  Accessible surface: 346.828  Positive charged surface: 186.519  Negative charged surface: 41.4383  Volume: 150.625
  Hydrophobic surface: 225.79  Hydrophilic surface: 121.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02842710
PUBCHEM-ZINC02000405