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


CHEMBRIDGE-ZINC03912590

 MMsINC code: MMs00757656
Type: Neutral
Formula: C11H10ClN5O3
SMILES:   Clc1cc(Nc2ncnc(N)c2[N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C11H10ClN5O3/c1-20-8-3-2-6(12)4-7(8)16-11-9(17(18)19)10(13)14-5-15-11/h2-5H,1H3,(H3,13,14,15,16)

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)=74.2115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.686 g/mol  logS: -3.82636  SlogP: 2.3726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332447  Sterimol/B1: 2.39872  Sterimol/B2: 2.55923  Sterimol/B3: 3.95901
  Sterimol/B4: 8.43742  Sterimol/L: 12.9462 
 
 Surface and Volume Properties
  Accessible surface: 488.106  Positive charged surface: 270.138  Negative charged surface: 217.968  Volume: 237.625
  Hydrophobic surface: 276.035  Hydrophilic surface: 212.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.