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


ENAMINE-ZINC06085665

 MMsINC code: MMs01654755
Type: Ionized
Formula: C17H18ClN4O5+
SMILES:   Clc1cc(NC(=O)C[NH+]2CCN(CC2)C(=O)c2occc2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C17H17ClN4O5/c18-12-3-4-14(22(25)26)13(10-12)19-16(23)11-20-5-7-21(8-6-20)17(24)15-2-1-9-27-15/h1-4,9-10H,5-8,11H2,(H,19,23)/p+1

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)=97.1355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.807 g/mol  logS: -4.71988  SlogP: 0.8206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923006  Sterimol/B1: 2.56889  Sterimol/B2: 4.44329  Sterimol/B3: 5.88646
  Sterimol/B4: 7.64574  Sterimol/L: 17.1913 
 
 Surface and Volume Properties
  Accessible surface: 623.954  Positive charged surface: 321.786  Negative charged surface: 302.168  Volume: 337.625
  Hydrophobic surface: 462.37  Hydrophilic surface: 161.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01654754
ENAMINE-ZINC06085665