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


CHEMBRIDGE-ZINC05008911

 MMsINC code: MMs00825675
Type: Ionized
Formula: C18H13ClN3O3-
SMILES:   Clc1ccc(N\C=C\2/C(=NN(C/2=O)c2ccccc2)C)cc1C(=O)[O-]
InChI:   InChI=1/C18H14ClN3O3/c1-11-15(17(23)22(21-11)13-5-3-2-4-6-13)10-20-12-7-8-16(19)14(9-12)18(24)25/h2-10,20H,1H3,(H,24,25)/p-1/b15-10+

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)=86.2457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.773 g/mol  logS: -5.01232  SlogP: 2.422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00586136  Sterimol/B1: 2.37275  Sterimol/B2: 2.39405  Sterimol/B3: 3.38551
  Sterimol/B4: 7.37756  Sterimol/L: 19.007 
 
 Surface and Volume Properties
  Accessible surface: 591.877  Positive charged surface: 254.443  Negative charged surface: 337.434  Volume: 314.25
  Hydrophobic surface: 453.183  Hydrophilic surface: 138.694
 
 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:  
   
Parent related molecule:


MMs00825674
CHEMBRIDGE-ZINC05008911