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


COMGENEX-ZINC00381411

 MMsINC code: MMs01124065
Type: Neutral
Formula: C16H17N3O4
SMILES:   O(C)c1c(OC)c(OC)ccc1\C=N\NC(=O)c1cccnc1
InChI:   InChI=1/C16H17N3O4/c1-21-13-7-6-11(14(22-2)15(13)23-3)10-18-19-16(20)12-5-4-8-17-9-12/h4-10H,1-3H3,(H,19,20)/b18-10+

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)=133.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.329 g/mol  logS: -2.43115  SlogP: 1.8713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255565  Sterimol/B1: 3.21821  Sterimol/B2: 3.33623  Sterimol/B3: 3.35425
  Sterimol/B4: 6.30964  Sterimol/L: 18.6554 
 
 Surface and Volume Properties
  Accessible surface: 573.013  Positive charged surface: 451.986  Negative charged surface: 121.026  Volume: 295.5
  Hydrophobic surface: 481.909  Hydrophilic surface: 91.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.