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


IBS-ZINC03984725

 MMsINC code: MMs01873018
Type: Ionized
Formula: C21H14ClN2O4-
SMILES:   ClC1\C(=N/C(Cc2c3c([nH]c2)cccc3)C(=O)[O-])\C(=O)c2c(cccc2)C1
=O
InChI:   InChI=1/C21H15ClN2O4/c22-17-18(20(26)14-7-2-1-6-13(14)19(17)25)24-16(21(27)28)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16-17,23H,9H2,(H,27,28)/p-1/b24-18+/t16-,17+/m1/s1

Download   format file 
Drug Similarity  |  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)=103.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.806 g/mol  logS: -5.7105  SlogP: 2.37637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25845  Sterimol/B1: 3.33529  Sterimol/B2: 4.48461  Sterimol/B3: 5.36021
  Sterimol/B4: 8.46636  Sterimol/L: 12.6686 
 
 Surface and Volume Properties
  Accessible surface: 559.291  Positive charged surface: 253.814  Negative charged surface: 302.69  Volume: 345.5
  Hydrophobic surface: 330.139  Hydrophilic surface: 229.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01873015
IBS-ZINC03984725