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


PUBCHEM-ZINC01085452

 MMsINC code: MMs02766763
Type: Neutral
Formula: C14H12BrN3O5
SMILES:   Brc1ccccc1OC(C(=O)N\N=C\c1oc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C14H12BrN3O5/c1-9(22-12-5-3-2-4-11(12)15)14(19)17-16-8-10-6-7-13(23-10)18(20)21/h2-9H,1H3,(H,17,19)/b16-8+/t9-/m1/s1

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)=122.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.17 g/mol  logS: -5.88563  SlogP: 2.8679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270491  Sterimol/B1: 2.40601  Sterimol/B2: 2.60715  Sterimol/B3: 4.50781
  Sterimol/B4: 6.79661  Sterimol/L: 18.914 
 
 Surface and Volume Properties
  Accessible surface: 589.857  Positive charged surface: 255.782  Negative charged surface: 334.075  Volume: 294.625
  Hydrophobic surface: 376.032  Hydrophilic surface: 213.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.