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


KEYORGANICS-ZINC04054440

 MMsINC code: MMs02120228
Type: Neutral
Formula: C11H12N4O5
SMILES:   O=C(NC)C1CN(C1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C11H12N4O5/c1-12-11(16)7-5-13(6-7)9-3-2-8(14(17)18)4-10(9)15(19)20/h2-4,7H,5-6H2,1H3,(H,12,16)

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)=147.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.24 g/mol  logS: -2.97064  SlogP: 0.6852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512002  Sterimol/B1: 3.31705  Sterimol/B2: 3.37222  Sterimol/B3: 3.86589
  Sterimol/B4: 6.15529  Sterimol/L: 15.0265 
 
 Surface and Volume Properties
  Accessible surface: 470.799  Positive charged surface: 193.993  Negative charged surface: 205.217  Volume: 232.75
  Hydrophobic surface: 250.646  Hydrophilic surface: 220.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.