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


NCID-ZINC01690630

 MMsINC code: MMs02322877
Type: Neutral
Formula: C11H12N2O2
SMILES:   OC(=O)CCc1c2cc(N)ccc2[nH]c1
InChI:   InChI=1/C11H12N2O2/c12-8-2-3-10-9(5-8)7(6-13-10)1-4-11(14)15/h2-3,5-6,13H,1,4,12H2,(H,14,15)

Download   format file 
Drug Similarity  |  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)=21.4957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -1.30845  SlogP: 1.76727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546161  Sterimol/B1: 2.6287  Sterimol/B2: 3.18576  Sterimol/B3: 4.34783
  Sterimol/B4: 5.01227  Sterimol/L: 12.6696 
 
 Surface and Volume Properties
  Accessible surface: 411.99  Positive charged surface: 258.726  Negative charged surface: 148.542  Volume: 194.875
  Hydrophobic surface: 205.241  Hydrophilic surface: 206.749
 
 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


MMs02322878
NCID-ZINC01690630