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


CHEMBLOCK-ZINC03901312

 MMsINC code: MMs00540998
Type: Tautomer
Formula: C12H12N4O2
SMILES:   Oc1ccccc1\C=N/NC=1NC(=CC(=O)N=1)C
InChI:   InChI=1/C12H12N4O2/c1-8-6-11(18)15-12(14-8)16-13-7-9-4-2-3-5-10(9)17/h2-7,17H,1H3,(H2,14,15,16,18)/b13-7-

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)=76.1454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -2.45917  SlogP: 0.7053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332507  Sterimol/B1: 2.5044  Sterimol/B2: 2.54088  Sterimol/B3: 3.33759
  Sterimol/B4: 6.35488  Sterimol/L: 13.9122 
 
 Surface and Volume Properties
  Accessible surface: 468.291  Positive charged surface: 273.968  Negative charged surface: 194.324  Volume: 224.25
  Hydrophobic surface: 287.773  Hydrophilic surface: 180.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00540997
CHEMBLOCK-ZINC03901312