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


PUBCHEM-ZINC06437622

 MMsINC code: MMs03728125
Type: Neutral
Formula: C10H10N2O2
SMILES:   Oc1c2N=CC(NC(=O)c2ccc1)C
InChI:   InChI=1/C10H10N2O2/c1-6-5-11-9-7(10(14)12-6)3-2-4-8(9)13/h2-6,13H,1H3,(H,12,14)/t6-/m1/s1

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)=74.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -1.80195  SlogP: 1.2264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206474  Sterimol/B1: 2.08543  Sterimol/B2: 3.987  Sterimol/B3: 4.45007
  Sterimol/B4: 4.75079  Sterimol/L: 10.0223 
 
 Surface and Volume Properties
  Accessible surface: 365.355  Positive charged surface: 239.23  Negative charged surface: 126.125  Volume: 175.375
  Hydrophobic surface: 204.258  Hydrophilic surface: 161.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.