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


NCID-ZINC05051808

 MMsINC code: MMs02433515
Type: Neutral
Formula: C6H10N2O4
SMILES:   O1C2N=C(OC2C(O)C1CO)N
InChI:   InChI=1/C6H10N2O4/c7-6-8-5-4(12-6)3(10)2(1-9)11-5/h2-5,9-10H,1H2,(H2,7,8)/t2-,3-,4-,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)=52.7469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.156 g/mol  logS: 0.04334  SlogP: -2.222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116278  Sterimol/B1: 2.4998  Sterimol/B2: 2.61818  Sterimol/B3: 3.749
  Sterimol/B4: 4.72251  Sterimol/L: 11.3288 
 
 Surface and Volume Properties
  Accessible surface: 341.587  Positive charged surface: 248.146  Negative charged surface: 93.441  Volume: 144.625
  Hydrophobic surface: 97.4944  Hydrophilic surface: 244.0926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.