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


PUBCHEM-ZINC01572718

 MMsINC code: MMs02814920
Type: Neutral
Formula: C10H9N3O2
SMILES:   O=[N+]([O-])c1nccn1Cc1ccccc1
InChI:   InChI=1/C10H9N3O2/c14-13(15)10-11-6-7-12(10)8-9-4-2-1-3-5-9/h1-7H,8H2

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)=59.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.201 g/mol  logS: -3.04298  SlogP: 2.106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161069  Sterimol/B1: 3.60704  Sterimol/B2: 3.69447  Sterimol/B3: 4.11431
  Sterimol/B4: 4.61583  Sterimol/L: 12.7164 
 
 Surface and Volume Properties
  Accessible surface: 394.187  Positive charged surface: 209.626  Negative charged surface: 184.561  Volume: 185.5
  Hydrophobic surface: 265.579  Hydrophilic surface: 128.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.