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


CHEMDIV-ZINC04179957

 MMsINC code: MMs00931129
Type: Neutral
Formula: C18H19N3O4
SMILES:   O1C2CCC1C(C(O)=O)C2C(=O)Nc1cn(nc1)Cc1ccccc1
InChI:   InChI=1/C18H19N3O4/c22-17(15-13-6-7-14(25-13)16(15)18(23)24)20-12-8-19-21(10-12)9-11-4-2-1-3-5-11/h1-5,8,10,13-16H,6-7,9H2,(H,20,22)(H,23,24)/t13-,14+,15+,16+/m1/s1

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)=77.8016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -2.03758  SlogP: 2.0145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733359  Sterimol/B1: 3.49559  Sterimol/B2: 3.55672  Sterimol/B3: 3.9658
  Sterimol/B4: 5.93264  Sterimol/L: 16.6207 
 
 Surface and Volume Properties
  Accessible surface: 582.085  Positive charged surface: 378.026  Negative charged surface: 204.059  Volume: 312
  Hydrophobic surface: 401.159  Hydrophilic surface: 180.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00931130
CHEMDIV-ZINC04179957