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


APOLLO-ZINC01679000

 MMsINC code: MMs00049754
Type: Neutral
Formula: C4H6N2O
SMILES:   O=C(NC)CC#N
InChI:   InChI=1/C4H6N2O/c1-6-4(7)2-3-5/h2H2,1H3,(H,6,7)

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)=0.657032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.105 g/mol  logS: -0.0224  SlogP: -0.353916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597696  Sterimol/B1: 2.37516  Sterimol/B2: 2.37554  Sterimol/B3: 2.93349
  Sterimol/B4: 2.99197  Sterimol/L: 9.95953 
 
 Surface and Volume Properties
  Accessible surface: 272.017  Positive charged surface: 197.023  Negative charged surface: 74.9944  Volume: 98.5
  Hydrophobic surface: 134.369  Hydrophilic surface: 137.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.