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


APOLLO-ZINC02387188

 MMsINC code: MMs00052094
Type: Neutral
Formula: C5H6N2O2
SMILES:   OC(=O)c1nccn1C
InChI:   InChI=1/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)

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)=15.8922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.115 g/mol  logS: 0.31567  SlogP: 0.4775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316815  Sterimol/B1: 1.969  Sterimol/B2: 2.0993  Sterimol/B3: 2.51277
  Sterimol/B4: 5.91086  Sterimol/L: 9.31393 
 
 Surface and Volume Properties
  Accessible surface: 287.682  Positive charged surface: 208.968  Negative charged surface: 78.7142  Volume: 112.875
  Hydrophobic surface: 157.605  Hydrophilic surface: 130.077
 
 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


MMs00052095
APOLLO-ZINC02387188