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


NCID-ZINC05371122

 MMsINC code: MMs02455901
Type: Neutral
Formula: C6H9ClN2O3
SMILES:   ClC1=NOC(C1)(C(N)C(O)=O)C
InChI:   InChI=1/C6H9ClN2O3/c1-6(4(8)5(10)11)2-3(7)9-12-6/h4H,2,8H2,1H3,(H,10,11)/t4-,6+/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)=48.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.602 g/mol  logS: -1.01585  SlogP: 0.1296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265239  Sterimol/B1: 2.64191  Sterimol/B2: 2.94692  Sterimol/B3: 3.59044
  Sterimol/B4: 5.38681  Sterimol/L: 9.62916 
 
 Surface and Volume Properties
  Accessible surface: 339.088  Positive charged surface: 169.164  Negative charged surface: 169.924  Volume: 155.875
  Hydrophobic surface: 94.5523  Hydrophilic surface: 244.5357
 
 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


MMs02455902
NCID-ZINC05371122