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


MAYBRIDGE-ZINC04301528

 MMsINC code: MMs02164353
Type: Neutral
Formula: C13H13Cl2N3O2
SMILES:   Clc1cc(Cl)cc(\C=N\CCCc2c[nH]nc2O)c1O
InChI:   InChI=1/C13H13Cl2N3O2/c14-10-4-9(12(19)11(15)5-10)6-16-3-1-2-8-7-17-18-13(8)20/h4-7,19H,1-3H2,(H2,17,18,20)/b16-6+

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)=52.2413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.172 g/mol  logS: -3.00888  SlogP: 3.17937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758254  Sterimol/B1: 2.89621  Sterimol/B2: 3.7141  Sterimol/B3: 3.79083
  Sterimol/B4: 6.30338  Sterimol/L: 16.0122 
 
 Surface and Volume Properties
  Accessible surface: 543.342  Positive charged surface: 293.633  Negative charged surface: 249.708  Volume: 269.75
  Hydrophobic surface: 350.642  Hydrophilic surface: 192.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02164354
MAYBRIDGE-ZINC04301528