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


PUBCHEM-ZINC06263492

 MMsINC code: MMs03645888
Type: Neutral
Formula: C16H13N3O2
SMILES:   OC(=O)c1ccc(cc1)C1C(C#N)C(=NC(C)=C1C#N)C
InChI:   InChI=1/C16H13N3O2/c1-9-13(7-17)15(14(8-18)10(2)19-9)11-3-5-12(6-4-11)16(20)21/h3-6,13,15H,1-2H3,(H,20,21)/t13-,15+/m1/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)=57.7773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -2.94573  SlogP: 2.88027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276424  Sterimol/B1: 1.969  Sterimol/B2: 4.44889  Sterimol/B3: 4.62379
  Sterimol/B4: 8.74158  Sterimol/L: 12.9629 
 
 Surface and Volume Properties
  Accessible surface: 506.959  Positive charged surface: 263.016  Negative charged surface: 243.943  Volume: 266.875
  Hydrophobic surface: 272.306  Hydrophilic surface: 234.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03645892
PUBCHEM-ZINC06263492


MMs03645890
PUBCHEM-ZINC06263492


MMs03645891
PUBCHEM-ZINC06263492


MMs03645893
PUBCHEM-ZINC06263492


MMs03645889
PUBCHEM-ZINC06263492