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


CHEMBLOCK-ZINC04653408

 MMsINC code: MMs00567727
Type: Neutral
Formula: C17H14N6O
SMILES:   O=C(Nc1ccc(cc1)CC#N)Cn1nc(nn1)-c1ccccc1
InChI:   InChI=1/C17H14N6O/c18-11-10-13-6-8-15(9-7-13)19-16(24)12-23-21-17(20-22-23)14-4-2-1-3-5-14/h1-9H,10,12H2,(H,19,24)

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)=83.6106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.34 g/mol  logS: -4.32396  SlogP: 2.31125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435519  Sterimol/B1: 2.81246  Sterimol/B2: 3.43515  Sterimol/B3: 3.87547
  Sterimol/B4: 6.46791  Sterimol/L: 18.6532 
 
 Surface and Volume Properties
  Accessible surface: 598.966  Positive charged surface: 327.517  Negative charged surface: 271.449  Volume: 298.5
  Hydrophobic surface: 416.064  Hydrophilic surface: 182.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.