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


NCID-ZINC05339774

 MMsINC code: MMs02452652
Type: Neutral
Formula: C13H15N5O6
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C13H15N5O6/c1-2-23-13(19)16-7-5-15(6-8-16)10-4-3-9(17(20)21)11-12(10)18(22)24-14-11/h3-4H,2,5-8H2,1H3

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)=172.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.292 g/mol  logS: -3.50991  SlogP: 0.6479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802499  Sterimol/B1: 2.33158  Sterimol/B2: 3.5667  Sterimol/B3: 4.93814
  Sterimol/B4: 6.02714  Sterimol/L: 17.3902 
 
 Surface and Volume Properties
  Accessible surface: 537.633  Positive charged surface: 304.525  Negative charged surface: 233.108  Volume: 278
  Hydrophobic surface: 316.631  Hydrophilic surface: 221.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.