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


ENAMINE-ZINC05072629

 MMsINC code: MMs01583741
Type: Tautomer
Formula: C14H10Cl2N4
SMILES:   Clc1ccc(cc1)\C=N\Nc1[nH]c2c(n1)cc(Cl)cc2
InChI:   InChI=1/C14H10Cl2N4/c15-10-3-1-9(2-4-10)8-17-20-14-18-12-6-5-11(16)7-13(12)19-14/h1-8H,(H2,18,19,20)/b17-8+

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)=51.3493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.168 g/mol  logS: -5.49693  SlogP: 4.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.14296e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09946  Sterimol/B3: 2.93194
  Sterimol/B4: 6.06276  Sterimol/L: 17.4054 
 
 Surface and Volume Properties
  Accessible surface: 536.716  Positive charged surface: 246.199  Negative charged surface: 290.517  Volume: 264.25
  Hydrophobic surface: 428.744  Hydrophilic surface: 107.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs01583740
ENAMINE-ZINC05072629