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


NCID-ZINC01713589

 MMsINC code: MMs02340020
Type: Neutral
Formula: C3H8N2O3
SMILES:   O(N)CC(N)C(O)=O
InChI:   InChI=1/C3H8N2O3/c4-2(1-8-5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/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)=34.5146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.108 g/mol  logS: 0.4937  SlogP: -1.7114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118092  Sterimol/B1: 2.68321  Sterimol/B2: 2.86959  Sterimol/B3: 3.13371
  Sterimol/B4: 4.13605  Sterimol/L: 9.56532 
 
 Surface and Volume Properties
  Accessible surface: 291.416  Positive charged surface: 200.053  Negative charged surface: 91.3628  Volume: 104.375
  Hydrophobic surface: 65.3533  Hydrophilic surface: 226.0627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.