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


NCID-ZINC01627300

MMsINC code: MMs02273535

Type: Neutral
Formula: C9H11BrN2O
SMILES:   BrCCNC(=O)Nc1ccccc1
InChI:   InChI=1/C9H11BrN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12,13)

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)=17.9728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.104 g/mol  logS: -2.52172  SlogP: 2.203  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0232002  Sterimol/B1: 2.74234  Sterimol/B2: 2.74774  Sterimol/B3: 3.43463
  Sterimol/B4: 4.31254  Sterimol/L: 14.8174 
 
 Surface and Volume Properties
  Accessible surface: 423.95  Positive charged surface: 223.054  Negative charged surface: 200.897  Volume: 196.375
  Hydrophobic surface: 261.53  Hydrophilic surface: 162.42
 
 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: no related molecules available.