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


ENAMINE-ZINC03199984

 MMsINC code: MMs01303986
Type: Neutral
Formula: C9H7N5S
SMILES:   S(C)c1ncc(NC=C(C#N)C#N)cn1
InChI:   InChI=1/C9H7N5S/c1-15-9-13-5-8(6-14-9)12-4-7(2-10)3-11/h4-6,12H,1H3

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)=47.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.256 g/mol  logS: -2.74424  SlogP: 1.54147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00678239  Sterimol/B1: 2.37487  Sterimol/B2: 2.37524  Sterimol/B3: 3.91365
  Sterimol/B4: 5.2396  Sterimol/L: 14.1073 
 
 Surface and Volume Properties
  Accessible surface: 430.22  Positive charged surface: 229.988  Negative charged surface: 200.232  Volume: 198
  Hydrophobic surface: 192.293  Hydrophilic surface: 237.927
 
 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.