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


ASINEX-ZINC00123647

 MMsINC code: MMs00078824
Type: Neutral
Formula: C13H13N3O3
SMILES:   O(C=1C(=O)NC(=NC=1C)NC(=O)C)c1ccccc1
InChI:   InChI=1/C13H13N3O3/c1-8-11(19-10-6-4-3-5-7-10)12(18)16-13(14-8)15-9(2)17/h3-7H,1-2H3,(H2,14,15,16,17,18)

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)=44.6061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -3.02739  SlogP: 0.9188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706218  Sterimol/B1: 2.11957  Sterimol/B2: 2.98581  Sterimol/B3: 4.05829
  Sterimol/B4: 6.30519  Sterimol/L: 15.2913 
 
 Surface and Volume Properties
  Accessible surface: 476.538  Positive charged surface: 290.081  Negative charged surface: 186.457  Volume: 236.375
  Hydrophobic surface: 348.765  Hydrophilic surface: 127.773
 
 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.