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


APOLLO-ZINC00165459

 MMsINC code: MMs00047749
Type: Neutral
Formula: C9H6ClN3O3
SMILES:   ClCc1onc(n1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H6ClN3O3/c10-5-8-11-9(12-16-8)6-2-1-3-7(4-6)13(14)15/h1-4H,5H2

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)=66.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.618 g/mol  logS: -4.7128  SlogP: 2.65  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0151086  Sterimol/B1: 2.17279  Sterimol/B2: 2.53897  Sterimol/B3: 3.62869
  Sterimol/B4: 6.28141  Sterimol/L: 14.0526 
 
 Surface and Volume Properties
  Accessible surface: 415.908  Positive charged surface: 152.004  Negative charged surface: 263.905  Volume: 189.75
  Hydrophobic surface: 200.361  Hydrophilic surface: 215.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.