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


NCID-ZINC02042177

 MMsINC code: MMs02379202
Type: Neutral
Formula: C15H20N2O4
SMILES:   O=[N+]([O-])c1c2c(cc([N+](=O)[O-])c1C)C(C)(C)C(C)C2(C)C
InChI:   InChI=1/C15H20N2O4/c1-8-11(16(18)19)7-10-12(13(8)17(20)21)15(5,6)9(2)14(10,3)4/h7,9H,1-6H3/t9-/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)=137.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.335 g/mol  logS: -6.74948  SlogP: 4.01632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166879  Sterimol/B1: 3.38058  Sterimol/B2: 3.69503  Sterimol/B3: 4.18116
  Sterimol/B4: 5.70424  Sterimol/L: 12.0028 
 
 Surface and Volume Properties
  Accessible surface: 469.619  Positive charged surface: 226.891  Negative charged surface: 242.728  Volume: 270.625
  Hydrophobic surface: 260.625  Hydrophilic surface: 208.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.