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


PUBCHEM-ZINC05933597

 MMsINC code: MMs03451501
Type: Neutral
Formula: C12H14ClN3O4
SMILES:   ClCCN(N=O)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C12H14ClN3O4/c13-6-7-16(15-20)12(19)14-10(11(17)18)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,17,18)/t10-/m0/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)=40.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.714 g/mol  logS: -2.62817  SlogP: 1.61407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126646  Sterimol/B1: 2.43048  Sterimol/B2: 3.13256  Sterimol/B3: 3.95817
  Sterimol/B4: 8.48287  Sterimol/L: 14.0676 
 
 Surface and Volume Properties
  Accessible surface: 514.364  Positive charged surface: 244.412  Negative charged surface: 269.952  Volume: 258.375
  Hydrophobic surface: 328.742  Hydrophilic surface: 185.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03451502
PUBCHEM-ZINC05933597