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


MAYBRIDGE-ZINC03046841

 MMsINC code: MMs02160032
Type: Tautomer
Formula: C12H13ClN4S
SMILES:   Clc1ccc(NC(=S)NCCn2ccnc2)cc1
InChI:   InChI=1/C12H13ClN4S/c13-10-1-3-11(4-2-10)16-12(18)15-6-8-17-7-5-14-9-17/h1-5,7,9H,6,8H2,(H2,15,16,18)

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)=63.5405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.783 g/mol  logS: -3.67169  SlogP: 2.7895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429468  Sterimol/B1: 2.89491  Sterimol/B2: 3.07793  Sterimol/B3: 3.58972
  Sterimol/B4: 4.73851  Sterimol/L: 17.325 
 
 Surface and Volume Properties
  Accessible surface: 509.574  Positive charged surface: 298.213  Negative charged surface: 211.361  Volume: 253.125
  Hydrophobic surface: 383.766  Hydrophilic surface: 125.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs02160031
MAYBRIDGE-ZINC03046841