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


ENAMINE-ZINC00081393

 MMsINC code: MMs01223339
Type: Neutral
Formula: C9H8N6O
SMILES:   O=C1NC(n2ncc(C#N)c2N)=NC(=C1)C
InChI:   InChI=1/C9H8N6O/c1-5-2-7(16)14-9(13-5)15-8(11)6(3-10)4-12-15/h2,4H,11H2,1H3,(H,13,14,16)

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)=50.1393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.204 g/mol  logS: -1.53618  SlogP: -0.425316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00853288  Sterimol/B1: 2.09861  Sterimol/B2: 2.23818  Sterimol/B3: 2.51208
  Sterimol/B4: 6.51377  Sterimol/L: 12.7673 
 
 Surface and Volume Properties
  Accessible surface: 405.38  Positive charged surface: 238.032  Negative charged surface: 167.348  Volume: 188.5
  Hydrophobic surface: 186.502  Hydrophilic surface: 218.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.