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


CHEMSTAR-ZINC04099248

 MMsINC code: MMs01102344
Type: Neutral
Formula: C15H11N3O4
SMILES:   Oc1cc(ccc1\N=C/1\c2cc([N+](=O)[O-])ccc2NC\1=O)C
InChI:   InChI=1/C15H11N3O4/c1-8-2-4-12(13(19)6-8)16-14-10-7-9(18(21)22)3-5-11(10)17-15(14)20/h2-7,19H,1H3,(H,16,17,20)

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)=105.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.27 g/mol  logS: -4.86155  SlogP: 2.68172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385423  Sterimol/B1: 2.86314  Sterimol/B2: 3.43798  Sterimol/B3: 4.17391
  Sterimol/B4: 4.93707  Sterimol/L: 16.1168 
 
 Surface and Volume Properties
  Accessible surface: 505.567  Positive charged surface: 264.074  Negative charged surface: 241.493  Volume: 256.875
  Hydrophobic surface: 301.924  Hydrophilic surface: 203.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.