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


PUBCHEM-ZINC05843266

 MMsINC code: MMs03411989
Type: Neutral
Formula: C15H18N2O3
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C15H18N2O3/c18-17(19)14-2-1-13(20-14)9-16-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,9-12H,3-8H2/b16-9+/t10-,11+,12-,15-

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)=74.2951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -5.1653  SlogP: 3.5755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102151  Sterimol/B1: 2.54418  Sterimol/B2: 3.62382  Sterimol/B3: 3.62542
  Sterimol/B4: 5.96187  Sterimol/L: 14.8953 
 
 Surface and Volume Properties
  Accessible surface: 487.204  Positive charged surface: 304.118  Negative charged surface: 183.086  Volume: 252
  Hydrophobic surface: 362.751  Hydrophilic surface: 124.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.