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


ASINEX-ZINC00256545

 MMsINC code: MMs00100814
Type: Ionized
Formula: C13H13N2O2-
SMILES:   O=C([O-])c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C13H14N2O2/c1-3-9-10(4-2)15-12-7-8(13(16)17)5-6-11(12)14-9/h5-7H,3-4H2,1-2H3,(H,16,17)/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)=56.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.259 g/mol  logS: -1.94425  SlogP: 1.11804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651535  Sterimol/B1: 2.25358  Sterimol/B2: 2.3165  Sterimol/B3: 3.86144
  Sterimol/B4: 6.56078  Sterimol/L: 13.3189 
 
 Surface and Volume Properties
  Accessible surface: 446.248  Positive charged surface: 256.002  Negative charged surface: 190.245  Volume: 221.625
  Hydrophobic surface: 287.041  Hydrophilic surface: 159.207
 
 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:


MMs00100813
ASINEX-ZINC00256545