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


CHEMDIV-ZINC01495465

 MMsINC code: MMs00866689
Type: Neutral
Formula: C8H10BrN3O
SMILES:   Brc1cnc(nc1)N1CCOCC1
InChI:   InChI=1/C8H10BrN3O/c9-7-5-10-8(11-6-7)12-1-3-13-4-2-12/h5-6H,1-4H2

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)=68.4479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.092 g/mol  logS: -2.19876  SlogP: 1.0757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600405  Sterimol/B1: 2.43283  Sterimol/B2: 2.65467  Sterimol/B3: 3.10981
  Sterimol/B4: 4.7416  Sterimol/L: 12.5224 
 
 Surface and Volume Properties
  Accessible surface: 395.014  Positive charged surface: 276.077  Negative charged surface: 118.937  Volume: 185.875
  Hydrophobic surface: 349.315  Hydrophilic surface: 45.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.