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


ASINEX-ZINC00228941

 MMsINC code: MMs00094852
Type: Neutral
Formula: C17H14N4O2
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C17H14N4O2/c22-14-8-4-5-12(9-14)11-18-21-17(23)16-10-15(19-20-16)13-6-2-1-3-7-13/h1-11,22H,(H,19,20)(H,21,23)/b18-11+

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)=79.6028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.325 g/mol  logS: -4.16034  SlogP: 2.5462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000619573  Sterimol/B1: 2.11072  Sterimol/B2: 2.21755  Sterimol/B3: 3.93587
  Sterimol/B4: 4.05861  Sterimol/L: 20.2857 
 
 Surface and Volume Properties
  Accessible surface: 580.808  Positive charged surface: 320.115  Negative charged surface: 260.692  Volume: 290.5
  Hydrophobic surface: 385.507  Hydrophilic surface: 195.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.