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


ENAMINE-ZINC04977299

 MMsINC code: MMs01570908
Type: Neutral
Formula: C18H15ClN3O3-
SMILES:   Clc1ccc(N\N=C\2/c3c(N(C(C)C)C/2=O)cccc3)cc1C(=O)[O-]
InChI:   InChI=1/C18H16ClN3O3/c1-10(2)22-15-6-4-3-5-12(15)16(17(22)23)21-20-11-7-8-14(19)13(9-11)18(24)25/h3-10,20H,1-2H3,(H,24,25)/p-1/b21-16-

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)=86.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.789 g/mol  logS: -5.16921  SlogP: 2.2747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353408  Sterimol/B1: 2.24361  Sterimol/B2: 2.38626  Sterimol/B3: 4.90206
  Sterimol/B4: 8.66912  Sterimol/L: 16.0368 
 
 Surface and Volume Properties
  Accessible surface: 594.334  Positive charged surface: 282.324  Negative charged surface: 312.01  Volume: 321
  Hydrophobic surface: 431.57  Hydrophilic surface: 162.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs01570909
ENAMINE-ZINC04977299