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


PUBCHEM-ZINC06157424

 MMsINC code: MMs03568433
Type: Neutral
Formula: C6H14N4O2
SMILES:   O=C(NCCNC(=O)CN)CN
InChI:   InChI=1/C6H14N4O2/c7-3-5(11)9-1-2-10-6(12)4-8/h1-4,7-8H2,(H,9,11)(H,10,12)

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)=46.8748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.204 g/mol  logS: 0.6816  SlogP: -2.8638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197067  Sterimol/B1: 2.4394  Sterimol/B2: 2.57443  Sterimol/B3: 2.78772
  Sterimol/B4: 3.72641  Sterimol/L: 15.2646 
 
 Surface and Volume Properties
  Accessible surface: 408.913  Positive charged surface: 327.337  Negative charged surface: 81.5759  Volume: 169.125
  Hydrophobic surface: 170.493  Hydrophilic surface: 238.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03568434
PUBCHEM-ZINC06157424