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


ASINEX-ZINC00813242

 MMsINC code: MMs00176403
Type: Neutral
Formula: C20H13N3O5
SMILES:   O=C1N(C(=O)c2c3c1cc([N+](=O)[O-])cc3ccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H13N3O5/c1-11(24)21-13-5-7-14(8-6-13)22-19(25)16-4-2-3-12-9-15(23(27)28)10-17(18(12)16)20(22)26/h2-10H,1H3,(H,21,24)

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)=124.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.34 g/mol  logS: -6.63615  SlogP: 3.507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02868  Sterimol/B1: 3.14664  Sterimol/B2: 3.65945  Sterimol/B3: 5.40416
  Sterimol/B4: 5.93147  Sterimol/L: 17.7168 
 
 Surface and Volume Properties
  Accessible surface: 592.196  Positive charged surface: 279.597  Negative charged surface: 301.012  Volume: 324.25
  Hydrophobic surface: 399.579  Hydrophilic surface: 192.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.