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


PUBCHEM-ZINC05243582

 MMsINC code: MMs03227205
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=[N+]([O-])c1ccc(N\N=C(/CCC)\C)cc1
InChI:   InChI=1/C11H15N3O2/c1-3-4-9(2)12-13-10-5-7-11(8-6-10)14(15)16/h5-8,13H,3-4H2,1-2H3/b12-9+

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)=65.4903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -3.05975  SlogP: 3.1827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02614  Sterimol/B1: 2.60159  Sterimol/B2: 2.70071  Sterimol/B3: 3.32087
  Sterimol/B4: 5.43748  Sterimol/L: 15.6417 
 
 Surface and Volume Properties
  Accessible surface: 464.452  Positive charged surface: 258.347  Negative charged surface: 206.104  Volume: 217
  Hydrophobic surface: 338.841  Hydrophilic surface: 125.611
 
 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.