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


KEYORGANICS-ZINC01391521

 MMsINC code: MMs02100011
Type: Neutral
Formula: C9H9ClN4
SMILES:   Clc1ccc(cc1)-c1nc(n(N)c1)N
InChI:   InChI=1/C9H9ClN4/c10-7-3-1-6(2-4-7)8-5-14(12)9(11)13-8/h1-5H,12H2,(H2,11,13)

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)=27.9942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.652 g/mol  logS: -3.42112  SlogP: 1.4995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00531844  Sterimol/B1: 2.15116  Sterimol/B2: 2.1661  Sterimol/B3: 2.55678
  Sterimol/B4: 4.8489  Sterimol/L: 13.3996 
 
 Surface and Volume Properties
  Accessible surface: 402.152  Positive charged surface: 210.484  Negative charged surface: 191.668  Volume: 185
  Hydrophobic surface: 232.312  Hydrophilic surface: 169.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules


MMs02100012
KEYORGANICS-ZINC01391521