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


NCID-ZINC05382660

 MMsINC code: MMs02457033
Type: Neutral
Formula: C7H11NO
SMILES:   O=C1CC2NC(C1)CC2
InChI:   InChI=1/C7H11NO/c9-7-3-5-1-2-6(4-7)8-5/h5-6,8H,1-4H2/t5-,6+

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)=13.5023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.171 g/mol  logS: -0.15389  SlogP: 0.4699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.608518  Sterimol/B1: 2.78645  Sterimol/B2: 3.32682  Sterimol/B3: 3.96387
  Sterimol/B4: 4.78418  Sterimol/L: 7.4095 
 
 Surface and Volume Properties
  Accessible surface: 287.234  Positive charged surface: 203.298  Negative charged surface: 83.9369  Volume: 126.75
  Hydrophobic surface: 221.503  Hydrophilic surface: 65.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02457034
NCID-ZINC05382660