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


CHEMBLOCK-ZINC00092687

 MMsINC code: MMs00496550
Type: Neutral
Formula: C13H12N4O
SMILES:   Oc1c(N)cc(cc1-n1nc2c(n1)cccc2)C
InChI:   InChI=1/C13H12N4O/c1-8-6-9(14)13(18)12(7-8)17-15-10-4-2-3-5-11(10)16-17/h2-7,18H,14H2,1H3

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)=88.1151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.266 g/mol  logS: -2.70738  SlogP: 2.01672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00640925  Sterimol/B1: 2.08805  Sterimol/B2: 2.25141  Sterimol/B3: 2.50459
  Sterimol/B4: 7.04177  Sterimol/L: 13.6011 
 
 Surface and Volume Properties
  Accessible surface: 458.469  Positive charged surface: 275.94  Negative charged surface: 182.529  Volume: 224.875
  Hydrophobic surface: 327.355  Hydrophilic surface: 131.114
 
 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.