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


NCID-ZINC04822671

 MMsINC code: MMs02409719
Type: Neutral
Formula: C14H19N3O6
SMILES:   O1C(C)C(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1OCC
InChI:   InChI=1/C14H19N3O6/c1-3-22-14-7-6-11(9(2)23-14)15-12-5-4-10(16(18)19)8-13(12)17(20)21/h4-5,8-9,11,14-15H,3,6-7H2,1-2H3/t9-,11+,14-/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)=95.9829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.321 g/mol  logS: -4.13461  SlogP: 2.845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691899  Sterimol/B1: 3.69799  Sterimol/B2: 3.79575  Sterimol/B3: 3.87034
  Sterimol/B4: 5.69676  Sterimol/L: 17.7776 
 
 Surface and Volume Properties
  Accessible surface: 558.634  Positive charged surface: 302.921  Negative charged surface: 255.713  Volume: 287.75
  Hydrophobic surface: 344.855  Hydrophilic surface: 213.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.