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


CHEMBRIDGE-ZINC00184014

 MMsINC code: MMs00593803
Type: Tautomer
Formula: C14H12ClN3
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1N)cccc2
InChI:   InChI=1/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)

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)=38.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.724 g/mol  logS: -4.5234  SlogP: 3.5866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128811  Sterimol/B1: 3.23842  Sterimol/B2: 3.61584  Sterimol/B3: 4.35717
  Sterimol/B4: 6.25709  Sterimol/L: 13.345 
 
 Surface and Volume Properties
  Accessible surface: 460.621  Positive charged surface: 229.225  Negative charged surface: 231.397  Volume: 241.5
  Hydrophobic surface: 361.878  Hydrophilic surface: 98.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00593802
CHEMBRIDGE-ZINC00184014