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


NCID-ZINC01560977

 MMsINC code: MMs02223239
Type: Neutral
Formula: C12H18N4O4
SMILES:   OCCn1c(ncc1[N+](=O)[O-])\C=[N+](/[O-])\C1CCCCC1
InChI:   InChI=1/C12H18N4O4/c17-7-6-14-11(13-8-12(14)16(19)20)9-15(18)10-4-2-1-3-5-10/h8-10,17H,1-7H2/b15-9-

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)=50.1017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.3 g/mol  logS: -2.51919  SlogP: 1.3119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762203  Sterimol/B1: 2.41759  Sterimol/B2: 2.94152  Sterimol/B3: 4.0326
  Sterimol/B4: 7.61868  Sterimol/L: 15.1233 
 
 Surface and Volume Properties
  Accessible surface: 508.396  Positive charged surface: 342.449  Negative charged surface: 165.947  Volume: 260.375
  Hydrophobic surface: 351.891  Hydrophilic surface: 156.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.