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


CHEMBRIDGE-ZINC01051067

 MMsINC code: MMs00653101
Type: Neutral
Formula: C18H19ClN4O5
SMILES:   Clc1cc(NC(=O)c2oc([N+](=O)[O-])cc2)c(N2CCN(CC2)C(=O)CC)cc1
InChI:   InChI=1/C18H19ClN4O5/c1-2-16(24)22-9-7-21(8-10-22)14-4-3-12(19)11-13(14)20-18(25)15-5-6-17(28-15)23(26)27/h3-6,11H,2,7-10H2,1H3,(H,20,25)

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)=155.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.826 g/mol  logS: -5.29418  SlogP: 3.1521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829128  Sterimol/B1: 2.70232  Sterimol/B2: 4.54775  Sterimol/B3: 5.28428
  Sterimol/B4: 9.58703  Sterimol/L: 15.8893 
 
 Surface and Volume Properties
  Accessible surface: 650.612  Positive charged surface: 351.695  Negative charged surface: 298.918  Volume: 350.625
  Hydrophobic surface: 446.153  Hydrophilic surface: 204.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.