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


IBS-ZINC05345595

 MMsINC code: MMs01941349
Type: Neutral
Formula: C13H12N4O
SMILES:   o1c2ncnc(Nc3cccnc3)c2c(C)c1C
InChI:   InChI=1/C13H12N4O/c1-8-9(2)18-13-11(8)12(15-7-16-13)17-10-4-3-5-14-6-10/h3-7H,1-2H3,(H,15,16,17)

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)=62.9079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.266 g/mol  logS: -3.64487  SlogP: 2.97824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282013  Sterimol/B1: 2.11692  Sterimol/B2: 2.54215  Sterimol/B3: 2.89142
  Sterimol/B4: 7.12954  Sterimol/L: 14.5114 
 
 Surface and Volume Properties
  Accessible surface: 446.413  Positive charged surface: 308.843  Negative charged surface: 132.52  Volume: 227.625
  Hydrophobic surface: 338.679  Hydrophilic surface: 107.734
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.