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


MAYBRIDGE-ZINC04299840

 MMsINC code: MMs02163578
Type: Neutral
Formula: C12H16ClN4+
SMILES:   Clc1ccc(cc1)/C(=N\NC1=[NH+]CCCN1)/C
InChI:   InChI=1/C12H15ClN4/c1-9(10-3-5-11(13)6-4-10)16-17-12-14-7-2-8-15-12/h3-6H,2,7-8H2,1H3,(H2,14,15,17)/p+1/b16-9+

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)=-9.45983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.741 g/mol  logS: -3.07291  SlogP: 0.0835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356777  Sterimol/B1: 2.03053  Sterimol/B2: 2.39648  Sterimol/B3: 3.40871
  Sterimol/B4: 6.83309  Sterimol/L: 15.3083 
 
 Surface and Volume Properties
  Accessible surface: 489.147  Positive charged surface: 325.279  Negative charged surface: 163.868  Volume: 242.5
  Hydrophobic surface: 419.271  Hydrophilic surface: 69.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs02163579
MAYBRIDGE-ZINC04299840