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


NCID-ZINC01708119

 MMsINC code: MMs02336070
Type: Neutral
Formula: C9H5NO2
SMILES:   O=C1C=CC(=O)c2c1ccnc2
InChI:   InChI=1/C9H5NO2/c11-8-1-2-9(12)7-5-10-4-3-6(7)8/h1-5H

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)=29.0971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.144 g/mol  logS: -1.39122  SlogP: 1.0168  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.7826e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09863  Sterimol/B3: 3.31985
  Sterimol/B4: 5.42168  Sterimol/L: 10.0357 
 
 Surface and Volume Properties
  Accessible surface: 312.483  Positive charged surface: 181.376  Negative charged surface: 131.107  Volume: 143.25
  Hydrophobic surface: 213.102  Hydrophilic surface: 99.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.