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


KEYORGANICS-ZINC02557486

 MMsINC code: MMs02110658
Type: Neutral
Formula: C15H14Cl2N5+
SMILES:   Clc1cccc(Cl)c1Cn1cc([nH+]c1C)-c1nc(ncc1)N
InChI:   InChI=1/C15H13Cl2N5/c1-9-20-14(13-5-6-19-15(18)21-13)8-22(9)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7H2,1H3,(H2,18,19,21)/p+1

Download   format file 
Drug Similarity  |  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)=7.89809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.218 g/mol  logS: -4.67695  SlogP: 3.27132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119673  Sterimol/B1: 2.24607  Sterimol/B2: 3.92334  Sterimol/B3: 4.58317
  Sterimol/B4: 8.64179  Sterimol/L: 13.4256 
 
 Surface and Volume Properties
  Accessible surface: 547.478  Positive charged surface: 320.057  Negative charged surface: 227.421  Volume: 296.625
  Hydrophobic surface: 388.254  Hydrophilic surface: 159.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02110659
KEYORGANICS-ZINC02557486