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


OAKWOOD-ZINC02536606

 MMsINC code: MMs02545172
Type: Neutral
Formula: C12H11N3O3
SMILES:   OC(=O)c1ccc(NC(=O)c2cn(nc2)C)cc1
InChI:   InChI=1/C12H11N3O3/c1-15-7-9(6-13-15)11(16)14-10-4-2-8(3-5-10)12(17)18/h2-7H,1H3,(H,14,16)(H,17,18)

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)=54.1227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.238 g/mol  logS: -1.65432  SlogP: 1.7298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136007  Sterimol/B1: 2.522  Sterimol/B2: 2.90233  Sterimol/B3: 3.2648
  Sterimol/B4: 4.30347  Sterimol/L: 16.6722 
 
 Surface and Volume Properties
  Accessible surface: 462.125  Positive charged surface: 293.437  Negative charged surface: 168.687  Volume: 223.125
  Hydrophobic surface: 287.513  Hydrophilic surface: 174.612
 
 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:  
   

Ions/Tautomers related molecules


MMs02545173
OAKWOOD-ZINC02536606