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


PUBCHEM-ZINC05624892

 MMsINC code: MMs03327432
Type: Neutral
Formula: C14H15N3O4
SMILES:   O=C/1N=C2C(=N\C\1=C\C(=O)C(C)(C)C)C=C(N(O)O)C=C2
InChI:   InChI=1/C14H15N3O4/c1-14(2,3)12(18)7-11-13(19)16-9-5-4-8(17(20)21)6-10(9)15-11/h4-7,20-21H,1-3H3/b11-7+

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)=127.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -3.01849  SlogP: 1.4418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0341242  Sterimol/B1: 2.55268  Sterimol/B2: 3.91321  Sterimol/B3: 4.12415
  Sterimol/B4: 4.83084  Sterimol/L: 16.4673 
 
 Surface and Volume Properties
  Accessible surface: 511.853  Positive charged surface: 299.97  Negative charged surface: 211.883  Volume: 260.75
  Hydrophobic surface: 271.014  Hydrophilic surface: 240.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.