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


CHEMBLOCK-ZINC01064161

 MMsINC code: MMs00512303
Type: Neutral
Formula: C21H16N4O5
SMILES:   O=C1NC(=O)NC=C1NC(=O)c1cc2c(cc1)C(=O)N(c1ccc(cc1C)C)C2=O
InChI:   InChI=1/C21H16N4O5/c1-10-3-6-16(11(2)7-10)25-19(28)13-5-4-12(8-14(13)20(25)29)17(26)23-15-9-22-21(30)24-18(15)27/h3-9H,1-2H3,(H,23,26)(H2,22,24,27,30)

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)=104.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.382 g/mol  logS: -5.42717  SlogP: 1.51464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396406  Sterimol/B1: 2.72779  Sterimol/B2: 3.69906  Sterimol/B3: 4.10134
  Sterimol/B4: 4.65048  Sterimol/L: 21.3785 
 
 Surface and Volume Properties
  Accessible surface: 642.906  Positive charged surface: 336.451  Negative charged surface: 306.455  Volume: 354.125
  Hydrophobic surface: 389.999  Hydrophilic surface: 252.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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: no related molecules available.