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


CHEMBLOCK-ZINC00139774

 MMsINC code: MMs00501240
Type: Neutral
Formula: C9H9BrN2O
SMILES:   Brc1cc(cnc1)C(=O)NC1CC1
InChI:   InChI=1/C9H9BrN2O/c10-7-3-6(4-11-5-7)9(13)12-8-1-2-8/h3-5,8H,1-2H2,(H,12,13)

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)=39.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.088 g/mol  logS: -1.91564  SlogP: 1.7363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379597  Sterimol/B1: 2.6996  Sterimol/B2: 2.71192  Sterimol/B3: 2.95363
  Sterimol/B4: 4.59824  Sterimol/L: 13.2839 
 
 Surface and Volume Properties
  Accessible surface: 405.538  Positive charged surface: 216.392  Negative charged surface: 189.145  Volume: 190.625
  Hydrophobic surface: 304.842  Hydrophilic surface: 100.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.