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


NCID-ZINC01689689

 MMsINC code: MMs02322143
Type: Neutral
Formula: C13H12N2O2
SMILES:   OC(=O)c1ccc(NNc2ccccc2)cc1
InChI:   InChI=1/C13H12N2O2/c16-13(17)10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9,14-15H,(H,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)=70.2175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.251 g/mol  logS: -2.49032  SlogP: 2.8238  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.41614e-07  Sterimol/B1: 2.09858  Sterimol/B2: 2.10087  Sterimol/B3: 3.95059
  Sterimol/B4: 3.96191  Sterimol/L: 15.9032 
 
 Surface and Volume Properties
  Accessible surface: 454.722  Positive charged surface: 237.032  Negative charged surface: 217.69  Volume: 221.875
  Hydrophobic surface: 338.088  Hydrophilic surface: 116.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs02322144
NCID-ZINC01689689