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


ENAMINE-ZINC04918410

 MMsINC code: MMs01564058
Type: Neutral
Formula: C14H11N3O4
SMILES:   OC(=O)c1ccc(cc1)\C=N\Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H11N3O4/c18-14(19)11-6-4-10(5-7-11)9-15-16-12-2-1-3-13(8-12)17(20)21/h1-9,16H,(H,18,19)/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)=81.9047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.259 g/mol  logS: -3.76654  SlogP: 2.739  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.23361e-07  Sterimol/B1: 2.09788  Sterimol/B2: 2.10158  Sterimol/B3: 2.55345
  Sterimol/B4: 6.27032  Sterimol/L: 17.9359 
 
 Surface and Volume Properties
  Accessible surface: 515.584  Positive charged surface: 245.42  Negative charged surface: 270.164  Volume: 253
  Hydrophobic surface: 293.978  Hydrophilic surface: 221.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01564059
ENAMINE-ZINC04918410