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


IFLAB-ZINC05258563

 MMsINC code: MMs02087633
Type: Neutral
Formula: C12H15ClN4O5
SMILES:   Clc1ccc([N+](=O)[O-])cc1NC(=O)CC(NCCN)C(O)=O
InChI:   InChI=1/C12H15ClN4O5/c13-8-2-1-7(17(21)22)5-9(8)16-11(18)6-10(12(19)20)15-4-3-14/h1-2,5,10,15H,3-4,6,14H2,(H,16,18)(H,19,20)/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)=81.9507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.728 g/mol  logS: -2.44755  SlogP: 0.5783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316644  Sterimol/B1: 2.67989  Sterimol/B2: 3.00881  Sterimol/B3: 4.56627
  Sterimol/B4: 6.01612  Sterimol/L: 13.7076 
 
 Surface and Volume Properties
  Accessible surface: 547.164  Positive charged surface: 295.087  Negative charged surface: 252.077  Volume: 273.875
  Hydrophobic surface: 277.296  Hydrophilic surface: 269.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.