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


PUBCHEM-ZINC03123937

 MMsINC code: MMs02997305
Type: Neutral
Formula: C9H10Cl3N3O4
SMILES:   ClC(Cl)(Cl)C(NC(OC)=O)N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C9H10Cl3N3O4/c1-4-3-15(7(17)13-5(4)16)6(9(10,11)12)14-8(18)19-2/h3,6H,1-2H3,(H,14,18)(H,13,16,17)/t6-/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)=16.6037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.555 g/mol  logS: -2.86189  SlogP: 1.9142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201282  Sterimol/B1: 2.61969  Sterimol/B2: 2.93728  Sterimol/B3: 5.14542
  Sterimol/B4: 6.76894  Sterimol/L: 12.7492 
 
 Surface and Volume Properties
  Accessible surface: 478.619  Positive charged surface: 223.765  Negative charged surface: 254.854  Volume: 244.625
  Hydrophobic surface: 192.83  Hydrophilic surface: 285.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.