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


PUBCHEM-ZINC05813916

 MMsINC code: MMs03394957
Type: Neutral
Formula: C19H13N3O2
SMILES:   Oc1nc(nc2c1cccc2)C(C(=O)\C=C/c1ccccc1)C#N
InChI:   InChI=1/C19H13N3O2/c20-12-15(17(23)11-10-13-6-2-1-3-7-13)18-21-16-9-5-4-8-14(16)19(24)22-18/h1-11,15H,(H,21,22,24)/b11-10-/t15-/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)=84.5442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.332 g/mol  logS: -4.80758  SlogP: 3.22508  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118126  Sterimol/B1: 2.52631  Sterimol/B2: 3.98596  Sterimol/B3: 5.23927
  Sterimol/B4: 7.1596  Sterimol/L: 14.376 
 
 Surface and Volume Properties
  Accessible surface: 561.65  Positive charged surface: 297.59  Negative charged surface: 258.186  Volume: 296.75
  Hydrophobic surface: 407.813  Hydrophilic surface: 153.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.