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


NCID-ZINC05431193

 MMsINC code: MMs02460956
Type: Neutral
Formula: C11H18N4O5
SMILES:   O1C(CN=[N+]=[N-])C(OC(=O)C)C(NC(=O)C)CC1OC
InChI:   InChI=1/C11H18N4O5/c1-6(16)14-8-4-10(18-3)20-9(5-13-15-12)11(8)19-7(2)17/h8-11H,4-5H2,1-3H3,(H,14,16)/t8-,9+,10+,11+/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)=50.4263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.288 g/mol  logS: -0.86874  SlogP: 0.4945  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.383926  Sterimol/B1: 2.38002  Sterimol/B2: 4.97451  Sterimol/B3: 5.20986
  Sterimol/B4: 7.6007  Sterimol/L: 12.714 
 
 Surface and Volume Properties
  Accessible surface: 521.846  Positive charged surface: 330.584  Negative charged surface: 191.263  Volume: 254.625
  Hydrophobic surface: 349.732  Hydrophilic surface: 172.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.