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


MAYBRIDGE-ZINC00155342

 MMsINC code: MMs02142870
Type: Neutral
Formula: C17H14N2O2
SMILES:   Oc1n(nc(C)c1C(=O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,21H,1H3

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)=101.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -3.8743  SlogP: 3.11732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880719  Sterimol/B1: 2.34611  Sterimol/B2: 3.20224  Sterimol/B3: 4.64455
  Sterimol/B4: 7.66268  Sterimol/L: 15.3746 
 
 Surface and Volume Properties
  Accessible surface: 513.99  Positive charged surface: 270.043  Negative charged surface: 243.946  Volume: 271
  Hydrophobic surface: 436.764  Hydrophilic surface: 77.226
 
 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.