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


PUBCHEM-ZINC05519787

 MMsINC code: MMs03295781
Type: Neutral
Formula: C9H10ClN3
SMILES:   ClCCCn1nc2c(n1)cccc2
InChI:   InChI=1/C9H10ClN3/c10-6-3-7-13-11-8-4-1-2-5-9(8)12-13/h1-2,4-5H,3,6-7H2

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)=38.8246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.653 g/mol  logS: -2.01772  SlogP: 2.3266  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0528207  Sterimol/B1: 3.1271  Sterimol/B2: 3.27888  Sterimol/B3: 3.58087
  Sterimol/B4: 4.67465  Sterimol/L: 13.3745 
 
 Surface and Volume Properties
  Accessible surface: 405.991  Positive charged surface: 220.261  Negative charged surface: 185.73  Volume: 181.75
  Hydrophobic surface: 281.909  Hydrophilic surface: 124.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.