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


PUBCHEM-ZINC00249707

 MMsINC code: MMs02645492
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=C1NC(=O)N(C=C1C)C=C
InChI:   InChI=1/C7H8N2O2/c1-3-9-4-5(2)6(10)8-7(9)11/h3-4H,1H2,2H3,(H,8,10,11)

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)=14.9516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -0.58699  SlogP: 0.5855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0194236  Sterimol/B1: 2.13123  Sterimol/B2: 2.3587  Sterimol/B3: 2.51153
  Sterimol/B4: 5.6571  Sterimol/L: 9.94532 
 
 Surface and Volume Properties
  Accessible surface: 323.046  Positive charged surface: 165.672  Negative charged surface: 157.375  Volume: 139.625
  Hydrophobic surface: 166.401  Hydrophilic surface: 156.645
 
 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.