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


PUBCHEM-ZINC01408860

 MMsINC code: MMs02801583
Type: Neutral
Formula: C14H11N7O
SMILES:   O=C(Nc1cc(ccc1)C)C=1N=Nc2n(ncc2C#N)C=1N
InChI:   InChI=1/C14H11N7O/c1-8-3-2-4-10(5-8)18-14(22)11-12(16)21-13(20-19-11)9(6-15)7-17-21/h2-5,7H,16H2,1H3,(H,18,22)

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)=98.7465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.29 g/mol  logS: -3.44949  SlogP: 1.884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251274  Sterimol/B1: 2.27427  Sterimol/B2: 2.28929  Sterimol/B3: 3.55506
  Sterimol/B4: 6.09743  Sterimol/L: 16.5569 
 
 Surface and Volume Properties
  Accessible surface: 519.365  Positive charged surface: 296.779  Negative charged surface: 222.585  Volume: 262
  Hydrophobic surface: 337.174  Hydrophilic surface: 182.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.