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


PUBCHEM-ZINC05113873

 MMsINC code: MMs03201974
Type: Neutral
Formula: C6H12N4O4
SMILES:   OC(=O)C(N)CCCN(N=O)C(=O)N
InChI:   InChI=1/C6H12N4O4/c7-4(5(11)12)2-1-3-10(9-14)6(8)13/h4H,1-3,7H2,(H2,8,13)(H,11,12)/t4-/m0/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)=35.0574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.186 g/mol  logS: -0.23441  SlogP: -0.7594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925969  Sterimol/B1: 2.69561  Sterimol/B2: 3.31114  Sterimol/B3: 3.5889
  Sterimol/B4: 3.93377  Sterimol/L: 12.5872 
 
 Surface and Volume Properties
  Accessible surface: 389.079  Positive charged surface: 227.358  Negative charged surface: 161.721  Volume: 172.75
  Hydrophobic surface: 152.588  Hydrophilic surface: 236.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.