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


PUBCHEM-ZINC06861907

 MMsINC code: MMs03880763
Type: Neutral
Formula: C13H8BrClN4O4
SMILES:   Brc1cc([N+](=O)[O-])cc(\C=N\NC(=O)c2cccnc2Cl)c1O
InChI:   InChI=1/C13H8BrClN4O4/c14-10-5-8(19(22)23)4-7(11(10)20)6-17-18-13(21)9-2-1-3-16-12(9)15/h1-6,20H,(H,18,21)/b17-6+

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)=114.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.588 g/mol  logS: -4.84423  SlogP: 2.8752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0012016  Sterimol/B1: 2.097  Sterimol/B2: 2.31324  Sterimol/B3: 3.28629
  Sterimol/B4: 7.01274  Sterimol/L: 17.6612 
 
 Surface and Volume Properties
  Accessible surface: 554.824  Positive charged surface: 221.149  Negative charged surface: 333.675  Volume: 287.125
  Hydrophobic surface: 363.288  Hydrophilic surface: 191.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.