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


ACROSORGANICS-ZINC04578814

 MMsINC code: MMs00018403
Type: Neutral
Formula: C6H5ClN2O2
SMILES:   Clc1cc(N)ccc1[N+](=O)[O-]
InChI:   InChI=1/C6H5ClN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,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)=48.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.571 g/mol  logS: -2.63028  SlogP: 1.8304  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.03921e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09846  Sterimol/B3: 2.48301
  Sterimol/B4: 5.86516  Sterimol/L: 10.0427 
 
 Surface and Volume Properties
  Accessible surface: 318.341  Positive charged surface: 129.4  Negative charged surface: 188.941  Volume: 135
  Hydrophobic surface: 182.775  Hydrophilic surface: 135.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.