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


ASINEX-ZINC00313375

 MMsINC code: MMs00116546
Type: Tautomer
Formula: C18H16N4O3
SMILES:   O1c2cc(ccc2OC1)\C=N/NC(=O)c1n2c(nc1C)C=C(C=C2)C
InChI:   InChI=1/C18H16N4O3/c1-11-5-6-22-16(7-11)20-12(2)17(22)18(23)21-19-9-13-3-4-14-15(8-13)25-10-24-14/h3-9H,10H2,1-2H3,(H,21,23)/b19-9-

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)=140.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -3.5208  SlogP: 2.57172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372989  Sterimol/B1: 1.969  Sterimol/B2: 2.46502  Sterimol/B3: 3.53868
  Sterimol/B4: 9.89937  Sterimol/L: 14.9126 
 
 Surface and Volume Properties
  Accessible surface: 550.813  Positive charged surface: 338.732  Negative charged surface: 212.081  Volume: 307
  Hydrophobic surface: 400.131  Hydrophilic surface: 150.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs00116545
ASINEX-ZINC00313375