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


PUBCHEM-ZINC05707632

 MMsINC code: MMs03354844
Type: Neutral
Formula: C8H15N3O2
SMILES:   O=C1NCCN1C(=O)NCCCC
InChI:   InChI=1/C8H15N3O2/c1-2-3-4-9-7(12)11-6-5-10-8(11)13/h2-6H2,1H3,(H,9,12)(H,10,13)

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)=-13.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.227 g/mol  logS: -0.91991  SlogP: 0.5213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029597  Sterimol/B1: 2.38411  Sterimol/B2: 2.42512  Sterimol/B3: 2.52085
  Sterimol/B4: 4.75302  Sterimol/L: 14.1183 
 
 Surface and Volume Properties
  Accessible surface: 405.276  Positive charged surface: 315.447  Negative charged surface: 89.8287  Volume: 182.5
  Hydrophobic surface: 258.605  Hydrophilic surface: 146.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.