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


IBS-ZINC05009152

 MMsINC code: MMs01911401
Type: Neutral
Formula: C14H16N4O3
SMILES:   O=C1NC(=NN=C1)Nc1cc(ccc1)C(OCCCC)=O
InChI:   InChI=1/C14H16N4O3/c1-2-3-7-21-13(20)10-5-4-6-11(8-10)16-14-17-12(19)9-15-18-14/h4-6,8-9H,2-3,7H2,1H3,(H2,16,17,18,19)

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)=60.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.307 g/mol  logS: -3.72428  SlogP: 1.527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174499  Sterimol/B1: 2.66341  Sterimol/B2: 2.86218  Sterimol/B3: 4.72684
  Sterimol/B4: 6.14487  Sterimol/L: 18.046 
 
 Surface and Volume Properties
  Accessible surface: 551.056  Positive charged surface: 364.325  Negative charged surface: 186.73  Volume: 267.375
  Hydrophobic surface: 325.408  Hydrophilic surface: 225.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.