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


IBS-ZINC02138246

 MMsINC code: MMs01794300
Type: Ionized
Formula: C19H16N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(Cc1ccccc1)C(=O)NCC(=O)[O-]
InChI:   InChI=1/C19H17N3O4/c23-17(24)11-20-18(25)16(10-13-6-2-1-3-7-13)22-12-21-15-9-5-4-8-14(15)19(22)26/h1-9,12,16H,10-11H2,(H,20,25)(H,23,24)/p-1/t16-/m0/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)=60.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.354 g/mol  logS: -4.23997  SlogP: 0.27957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158558  Sterimol/B1: 2.39889  Sterimol/B2: 3.80197  Sterimol/B3: 4.28943
  Sterimol/B4: 9.28548  Sterimol/L: 16.211 
 
 Surface and Volume Properties
  Accessible surface: 589.173  Positive charged surface: 305.818  Negative charged surface: 283.355  Volume: 325
  Hydrophobic surface: 414.861  Hydrophilic surface: 174.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01794299
IBS-ZINC02138246