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


NCID-ZINC01710221

 MMsINC code: MMs02337399
Type: Neutral
Formula: C7H12N2O4
SMILES:   O1C(CC(O)CC1C(=O)N)C(=O)N
InChI:   InChI=1/C7H12N2O4/c8-6(11)4-1-3(10)2-5(13-4)7(9)12/h3-5,10H,1-2H2,(H2,8,11)(H2,9,12)/t4-,5-/m1/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)=45.6296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.183 g/mol  logS: -0.64014  SlogP: -2.1345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209565  Sterimol/B1: 2.43769  Sterimol/B2: 3.78539  Sterimol/B3: 3.79061
  Sterimol/B4: 4.51944  Sterimol/L: 10.5303 
 
 Surface and Volume Properties
  Accessible surface: 356.831  Positive charged surface: 242.433  Negative charged surface: 114.398  Volume: 159.5
  Hydrophobic surface: 99.1054  Hydrophilic surface: 257.7256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.