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


NANOSIN-ZINC00238844

 MMsINC code: MMs02191111
Type: Neutral
Formula: C14H11N3O5
SMILES:   Oc1cc(O)ccc1C(=O)N\N=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H11N3O5/c18-11-5-6-12(13(19)7-11)14(20)16-15-8-9-1-3-10(4-2-9)17(21)22/h1-8,18-19H,(H,16,20)/b15-8+

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)=107.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.258 g/mol  logS: -3.60448  SlogP: 1.7699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00193121  Sterimol/B1: 2.13788  Sterimol/B2: 2.22547  Sterimol/B3: 2.52562
  Sterimol/B4: 5.85346  Sterimol/L: 18.6194 
 
 Surface and Volume Properties
  Accessible surface: 526.392  Positive charged surface: 265.41  Negative charged surface: 260.982  Volume: 258
  Hydrophobic surface: 280.247  Hydrophilic surface: 246.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.