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


ASINEX-ZINC04912770

 MMsINC code: MMs00404133
Type: Neutral
Formula: C11H10N2O
SMILES:   Oc1n[nH]c-2c1CCc1c-2cccc1
InChI:   InChI=1/C11H10N2O/c14-11-9-6-5-7-3-1-2-4-8(7)10(9)12-13-11/h1-4H,5-6H2,(H2,12,13,14)

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)=37.6132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.214 g/mol  logS: -2.69776  SlogP: 1.88084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401556  Sterimol/B1: 2.68407  Sterimol/B2: 3.10944  Sterimol/B3: 4.03481
  Sterimol/B4: 4.52162  Sterimol/L: 11.7766 
 
 Surface and Volume Properties
  Accessible surface: 372.455  Positive charged surface: 229.324  Negative charged surface: 143.131  Volume: 177.25
  Hydrophobic surface: 243.06  Hydrophilic surface: 129.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00404134
ASINEX-ZINC04912770