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


PUBCHEM-ZINC00404120

 MMsINC code: MMs02676620
Type: Neutral
Formula: C7H8N2O2
SMILES:   O(C(=O)c1cncnc1)CC
InChI:   InChI=1/C7H8N2O2/c1-2-11-7(10)6-3-8-5-9-4-6/h3-5H,2H2,1H3

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)=20.3889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -0.99668  SlogP: 0.6533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211219  Sterimol/B1: 2.37591  Sterimol/B2: 2.37642  Sterimol/B3: 2.73265
  Sterimol/B4: 4.36778  Sterimol/L: 12.2939 
 
 Surface and Volume Properties
  Accessible surface: 342.616  Positive charged surface: 260.711  Negative charged surface: 81.9054  Volume: 144.875
  Hydrophobic surface: 214.171  Hydrophilic surface: 128.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.