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


IBS-ZINC04827222

 MMsINC code: MMs01899172
Type: Neutral
Formula: C20H15N5O3
SMILES:   Oc1n(nc(C)c1C(C(C#N)C#N)c1ccccc1[N+](=O)[O-])-c1ccccc1
InChI:   InChI=1/C20H15N5O3/c1-13-18(20(26)24(23-13)15-7-3-2-4-8-15)19(14(11-21)12-22)16-9-5-6-10-17(16)25(27)28/h2-10,14,19,26H,1H3/t19-/m0/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)=131.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.372 g/mol  logS: -4.78043  SlogP: 3.58979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184536  Sterimol/B1: 2.37089  Sterimol/B2: 2.87107  Sterimol/B3: 6.46938
  Sterimol/B4: 8.36771  Sterimol/L: 14.4256 
 
 Surface and Volume Properties
  Accessible surface: 588.38  Positive charged surface: 260.228  Negative charged surface: 328.152  Volume: 339.75
  Hydrophobic surface: 382.399  Hydrophilic surface: 205.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.