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


PUBCHEM-ZINC05817987

 MMsINC code: MMs03397197
Type: Neutral
Formula: C6H8N2O2
SMILES:   OC(=O)C(n1ccnc1)C
InChI:   InChI=1/C6H8N2O2/c1-5(6(9)10)8-3-2-7-4-8/h2-5H,1H3,(H,9,10)/t5-/m0/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)=9.93112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.142 g/mol  logS: -0.20616  SlogP: 0.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238742  Sterimol/B1: 2.36679  Sterimol/B2: 3.23988  Sterimol/B3: 3.70545
  Sterimol/B4: 5.1381  Sterimol/L: 10.0121 
 
 Surface and Volume Properties
  Accessible surface: 308.531  Positive charged surface: 212.101  Negative charged surface: 96.4297  Volume: 132.125
  Hydrophobic surface: 166.3  Hydrophilic surface: 142.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03397198
PUBCHEM-ZINC05817987