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


KEYORGANICS-ZINC00331762

 MMsINC code: MMs02093440
Type: Neutral
Formula: C17H11N3O
SMILES:   Oc1nc(nc(-c2ccccc2)c1C#N)-c1ccccc1
InChI:   InChI=1/C17H11N3O/c18-11-14-15(12-7-3-1-4-8-12)19-16(20-17(14)21)13-9-5-2-6-10-13/h1-10H,(H,19,20,21)

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)=64.9427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.295 g/mol  logS: -5.66882  SlogP: 3.38788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188194  Sterimol/B1: 2.6508  Sterimol/B2: 2.78179  Sterimol/B3: 2.98642
  Sterimol/B4: 7.59003  Sterimol/L: 14.4299 
 
 Surface and Volume Properties
  Accessible surface: 501.023  Positive charged surface: 254.141  Negative charged surface: 238.164  Volume: 262.25
  Hydrophobic surface: 357.495  Hydrophilic surface: 143.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.