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


PUBCHEM-ZINC06490053

 MMsINC code: MMs03764334
Type: Neutral
Formula: C15H15N3O3
SMILES:   O=C(\C=C\c1ccc([N+](=O)[O-])cc1)c1cnn(CC)c1C
InChI:   InChI=1/C15H15N3O3/c1-3-17-11(2)14(10-16-17)15(19)9-6-12-4-7-13(8-5-12)18(20)21/h4-10H,3H2,1-2H3/b9-6+

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)=77.4504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -3.72439  SlogP: 3.28212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.015271  Sterimol/B1: 2.07781  Sterimol/B2: 3.14521  Sterimol/B3: 3.63094
  Sterimol/B4: 4.89533  Sterimol/L: 18.3222 
 
 Surface and Volume Properties
  Accessible surface: 525.738  Positive charged surface: 274.708  Negative charged surface: 251.03  Volume: 270.125
  Hydrophobic surface: 371.52  Hydrophilic surface: 154.218
 
 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.