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


CHEMBRIDGE-ZINC04996340

 MMsINC code: MMs00823878
Type: Ionized
Formula: C8H13N2O2-
SMILES:   O=C([O-])CCCNC1=NCCC1
InChI:   InChI=1/C8H14N2O2/c11-8(12)4-2-6-10-7-3-1-5-9-7/h1-6H2,(H,9,10)(H,11,12)/p-1

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)=-2.33786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.204 g/mol  logS: -0.43039  SlogP: -0.7016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411689  Sterimol/B1: 2.58046  Sterimol/B2: 3.01836  Sterimol/B3: 3.18793
  Sterimol/B4: 3.64259  Sterimol/L: 13.8097 
 
 Surface and Volume Properties
  Accessible surface: 388.746  Positive charged surface: 277.962  Negative charged surface: 110.783  Volume: 167.25
  Hydrophobic surface: 249.016  Hydrophilic surface: 139.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00823877
CHEMBRIDGE-ZINC04996340