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


IBS-ZINC05345848

 MMsINC code: MMs01941543
Type: Neutral
Formula: C19H12N4O3
SMILES:   o1c2ncnc(Nc3ncccc3)c2c(c1-c1occc1)-c1occc1
InChI:   InChI=1/C19H12N4O3/c1-2-8-20-14(7-1)23-18-16-15(12-5-3-9-24-12)17(13-6-4-10-25-13)26-19(16)22-11-21-18/h1-11H,(H,20,21,22,23)

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)=54.9872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.33 g/mol  logS: -7.43873  SlogP: 4.8814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174811  Sterimol/B1: 3.04948  Sterimol/B2: 3.18335  Sterimol/B3: 4.18197
  Sterimol/B4: 7.34821  Sterimol/L: 17.0597 
 
 Surface and Volume Properties
  Accessible surface: 567.348  Positive charged surface: 336.369  Negative charged surface: 224.659  Volume: 310
  Hydrophobic surface: 458.199  Hydrophilic surface: 109.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.