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


PUBCHEM-ZINC06379007

 MMsINC code: MMs03692292
Type: Neutral
Formula: C14H21N5O5
SMILES:   o1nc2c(n1)c(N(CCOC)CCOC)cc(N(C)C)c2[N+](=O)[O-]
InChI:   InChI=1/C14H21N5O5/c1-17(2)11-9-10(18(5-7-22-3)6-8-23-4)12-13(16-24-15-12)14(11)19(20)21/h9H,5-8H2,1-4H3

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)=235.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.352 g/mol  logS: -2.76986  SlogP: 1.2962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223745  Sterimol/B1: 2.34425  Sterimol/B2: 4.30753  Sterimol/B3: 5.58283
  Sterimol/B4: 6.44888  Sterimol/L: 13.3609 
 
 Surface and Volume Properties
  Accessible surface: 571.466  Positive charged surface: 447.048  Negative charged surface: 124.418  Volume: 306
  Hydrophobic surface: 403.534  Hydrophilic surface: 167.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.