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


ALFAAESAR-ZINC00016356

 MMsINC code: MMs00019218
Type: Neutral
Formula: C5H3N3O2
SMILES:   O=C1NC(=O)NC=C1C#N
InChI:   InChI=1/C5H3N3O2/c6-1-3-2-7-5(10)8-4(3)9/h2H,(H2,7,8,9,10)

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)=-15.2444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.098 g/mol  logS: -0.80001  SlogP: -0.766716  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.24305e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09776  Sterimol/B3: 2.42738
  Sterimol/B4: 5.26789  Sterimol/L: 10.2113 
 
 Surface and Volume Properties
  Accessible surface: 282.857  Positive charged surface: 138.935  Negative charged surface: 143.922  Volume: 111.5
  Hydrophobic surface: 46.7845  Hydrophilic surface: 236.0725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.