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


CHEMBLOCK-ZINC04343098

 MMsINC code: MMs00547812
Type: Neutral
Formula: C10H9N5
SMILES:   [nH]1ncc(C#N)c1NCc1cccnc1
InChI:   InChI=1/C10H9N5/c11-4-9-7-14-15-10(9)13-6-8-2-1-3-12-5-8/h1-3,5,7H,6H2,(H2,13,14,15)

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)=49.7469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.217 g/mol  logS: -0.78933  SlogP: 1.55488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942497  Sterimol/B1: 2.59313  Sterimol/B2: 3.91055  Sterimol/B3: 4.6314
  Sterimol/B4: 4.89454  Sterimol/L: 13.4432 
 
 Surface and Volume Properties
  Accessible surface: 413.594  Positive charged surface: 272.764  Negative charged surface: 140.83  Volume: 191
  Hydrophobic surface: 255.073  Hydrophilic surface: 158.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.