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


KEYORGANICS-ZINC04110023

 MMsINC code: MMs02124500
Type: Neutral
Formula: C13H13BrN2O2
SMILES:   BrC/C(/N(C)C)=C\1/N=C(OC/1=O)c1ccccc1
InChI:   InChI=1/C13H13BrN2O2/c1-16(2)10(8-14)11-13(17)18-12(15-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/b11-10+

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)=85.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.163 g/mol  logS: -4.34608  SlogP: 2.1581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0583808  Sterimol/B1: 2.28182  Sterimol/B2: 3.53146  Sterimol/B3: 5.20234
  Sterimol/B4: 5.52217  Sterimol/L: 14.4324 
 
 Surface and Volume Properties
  Accessible surface: 493.773  Positive charged surface: 291.018  Negative charged surface: 202.755  Volume: 257.5
  Hydrophobic surface: 344.943  Hydrophilic surface: 148.83
 
 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.