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


NCID-ZINC01608511

 MMsINC code: MMs02259955
Type: Neutral
Formula: C10H7BrN4O3
SMILES:   BrC1=C(N=C(NC1=O)N)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H7BrN4O3/c11-7-8(13-10(12)14-9(7)16)5-1-3-6(4-2-5)15(17)18/h1-4H,(H3,12,13,14,16)

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)=35.9467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.095 g/mol  logS: -4.62982  SlogP: 1.2117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430875  Sterimol/B1: 2.50639  Sterimol/B2: 2.88912  Sterimol/B3: 3.36095
  Sterimol/B4: 6.07817  Sterimol/L: 13.3287 
 
 Surface and Volume Properties
  Accessible surface: 440.823  Positive charged surface: 187.629  Negative charged surface: 253.194  Volume: 218.25
  Hydrophobic surface: 200.733  Hydrophilic surface: 240.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.