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


ASINEX-ZINC00063253

 MMsINC code: MMs00067528
Type: Ionized
Formula: C13H10N3O5-
SMILES:   O=C(n1nc(cc1C)C)c1c(cccc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C13H11N3O5/c1-7-6-8(2)15(14-7)12(17)11-9(13(18)19)4-3-5-10(11)16(20)21/h3-6H,1-2H3,(H,18,19)/p-1

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)=61.2061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.239 g/mol  logS: -3.517  SlogP: 0.46014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243601  Sterimol/B1: 2.3235  Sterimol/B2: 2.66104  Sterimol/B3: 5.82164
  Sterimol/B4: 7.1757  Sterimol/L: 12.2204 
 
 Surface and Volume Properties
  Accessible surface: 477.304  Positive charged surface: 212.05  Negative charged surface: 265.254  Volume: 245.875
  Hydrophobic surface: 315.02  Hydrophilic surface: 162.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00067527
ASINEX-ZINC00063253