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


ASINEX-ZINC04149582

 MMsINC code: MMs00310870
Type: Neutral
Formula: C16H9BrN4O3
SMILES:   Brc1cc(\C=C(\C#N)/c2[nH]c3c(n2)cccc3)c(O)c([N+](=O)[O-])c1
InChI:   InChI=1/C16H9BrN4O3/c17-11-6-9(15(22)14(7-11)21(23)24)5-10(8-18)16-19-12-3-1-2-4-13(12)20-16/h1-7,22H,(H,19,20)/b10-5+

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)=93.0334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.177 g/mol  logS: -5.78931  SlogP: 4.00338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162826  Sterimol/B1: 2.82207  Sterimol/B2: 3.46118  Sterimol/B3: 4.58037
  Sterimol/B4: 5.42456  Sterimol/L: 17.1501 
 
 Surface and Volume Properties
  Accessible surface: 561.682  Positive charged surface: 223.846  Negative charged surface: 337.836  Volume: 296.25
  Hydrophobic surface: 362.428  Hydrophilic surface: 199.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.