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


NCID-ZINC01560981

 MMsINC code: MMs02223241
Type: Neutral
Formula: C11H16N4O3
SMILES:   O=[N+]([O-])c1n(C)c(nc1)\C=[N+](/[O-])\C1CCCCC1
InChI:   InChI=1/C11H16N4O3/c1-13-10(12-7-11(13)15(17)18)8-14(16)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3/b14-8-

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)=46.1129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.274 g/mol  logS: -2.72173  SlogP: 1.9494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741627  Sterimol/B1: 1.969  Sterimol/B2: 3.62463  Sterimol/B3: 3.62629
  Sterimol/B4: 6.04072  Sterimol/L: 15.3599 
 
 Surface and Volume Properties
  Accessible surface: 466.433  Positive charged surface: 318.181  Negative charged surface: 148.252  Volume: 232.25
  Hydrophobic surface: 359.542  Hydrophilic surface: 106.891
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.