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


PUBCHEM-ZINC00371376

 MMsINC code: MMs02665683
Type: Neutral
Formula: C10H7BrN4O3
SMILES:   Brc1ccc(NC(=O)c2n[nH]cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C10H7BrN4O3/c11-6-1-3-7(4-2-6)13-10(16)9-8(15(17)18)5-12-14-9/h1-5H,(H,12,14)(H,13,16)

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)=71.5778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.095 g/mol  logS: -3.82445  SlogP: 2.3327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020588  Sterimol/B1: 2.097  Sterimol/B2: 3.05565  Sterimol/B3: 3.47583
  Sterimol/B4: 4.60075  Sterimol/L: 15.0818 
 
 Surface and Volume Properties
  Accessible surface: 455.792  Positive charged surface: 180.259  Negative charged surface: 275.534  Volume: 224.125
  Hydrophobic surface: 258.74  Hydrophilic surface: 197.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.