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


PUBCHEM-ZINC05830033

 MMsINC code: MMs03404917
Type: Neutral
Formula: C6H14N4O4
SMILES:   OC1C(O)C(O)C2N(NNN2)C1CO
InChI:   InChI=1/C6H14N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-9,11-14H,1H2/t2-,3-,4+,5-,6+/m1/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)=112.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.202 g/mol  logS: 1.72311  SlogP: -4.4009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.429033  Sterimol/B1: 2.48298  Sterimol/B2: 3.53551  Sterimol/B3: 3.92734
  Sterimol/B4: 6.41481  Sterimol/L: 9.10677 
 
 Surface and Volume Properties
  Accessible surface: 358.094  Positive charged surface: 270.355  Negative charged surface: 87.7387  Volume: 169.875
  Hydrophobic surface: 91.3379  Hydrophilic surface: 266.7561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.