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


ENAMINE-ZINC03408455

 MMsINC code: MMs01424236
Type: Neutral
Formula: C12H11N3O2
SMILES:   O(c1ccc(NC(=O)C)cc1)c1nccnc1
InChI:   InChI=1/C12H11N3O2/c1-9(16)15-10-2-4-11(5-3-10)17-12-8-13-6-7-14-12/h2-8H,1H3,(H,15,16)

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)=80.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.239 g/mol  logS: -1.17202  SlogP: 2.2273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636305  Sterimol/B1: 2.92916  Sterimol/B2: 3.08828  Sterimol/B3: 3.33173
  Sterimol/B4: 4.7109  Sterimol/L: 14.8076 
 
 Surface and Volume Properties
  Accessible surface: 449.843  Positive charged surface: 316.918  Negative charged surface: 132.925  Volume: 217.375
  Hydrophobic surface: 374.036  Hydrophilic surface: 75.807
 
 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.