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


PUBCHEM-ZINC01855178

 MMsINC code: MMs02827922
Type: Neutral
Formula: C5H8N2O
SMILES:   O=C(N)C(CC)C#N
InChI:   InChI=1/C5H8N2O/c1-2-4(3-6)5(7)8/h4H,2H2,1H3,(H2,7,8)/t4-/m1/s1

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)=3.83416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.132 g/mol  logS: -0.84538  SlogP: 0.021484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125273  Sterimol/B1: 2.58493  Sterimol/B2: 3.09342  Sterimol/B3: 3.41228
  Sterimol/B4: 4.4102  Sterimol/L: 9.42853 
 
 Surface and Volume Properties
  Accessible surface: 287.863  Positive charged surface: 175.835  Negative charged surface: 112.028  Volume: 113.375
  Hydrophobic surface: 103.317  Hydrophilic surface: 184.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.