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


ENAMINE-ZINC00178259

 MMsINC code: MMs01226244
Type: Neutral
Formula: C10H8BrN3O3
SMILES:   Brc1cc\2c(NC(=O)/C/2=N/NC(OC)=O)cc1
InChI:   InChI=1/C10H8BrN3O3/c1-17-10(16)14-13-8-6-4-5(11)2-3-7(6)12-9(8)15/h2-4H,1H3,(H,14,16)(H,12,13,15)

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)=77.0812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.096 g/mol  logS: -3.58719  SlogP: 1.4613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00777134  Sterimol/B1: 2.30588  Sterimol/B2: 2.42097  Sterimol/B3: 5.22245
  Sterimol/B4: 6.05613  Sterimol/L: 13.3412 
 
 Surface and Volume Properties
  Accessible surface: 465.132  Positive charged surface: 231.467  Negative charged surface: 233.664  Volume: 217.75
  Hydrophobic surface: 295.22  Hydrophilic surface: 169.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.