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


NCID-ZINC04974572

 MMsINC code: MMs02422603
Type: Neutral
Formula: C11H13N3O2
SMILES:   O=[N+]([O-])c1ccc(N\N=C/CC2CC2)cc1
InChI:   InChI=1/C11H13N3O2/c15-14(16)11-5-3-10(4-6-11)13-12-8-7-9-1-2-9/h3-6,8-9,13H,1-2,7H2/b12-8-

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)=85.3224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -3.16677  SlogP: 2.7926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244642  Sterimol/B1: 2.49863  Sterimol/B2: 2.80632  Sterimol/B3: 3.22487
  Sterimol/B4: 5.04939  Sterimol/L: 15.6161 
 
 Surface and Volume Properties
  Accessible surface: 454.915  Positive charged surface: 251.131  Negative charged surface: 203.785  Volume: 211
  Hydrophobic surface: 294.407  Hydrophilic surface: 160.508
 
 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.