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


PUBCHEM-ZINC00184376

 MMsINC code: MMs02637437
Type: Neutral
Formula: C12H11N3O3
SMILES:   O1c2cc(ccc2OC1)\C=C\1/N(C)C(=NC/1=O)N
InChI:   InChI=1/C12H11N3O3/c1-15-8(11(16)14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14,16)/b8-4+

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)=57.9362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.238 g/mol  logS: -2.52962  SlogP: 0.5429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408496  Sterimol/B1: 2.35911  Sterimol/B2: 3.09267  Sterimol/B3: 3.54361
  Sterimol/B4: 4.93664  Sterimol/L: 13.6607 
 
 Surface and Volume Properties
  Accessible surface: 435.716  Positive charged surface: 303.411  Negative charged surface: 132.305  Volume: 218.125
  Hydrophobic surface: 253.982  Hydrophilic surface: 181.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02637438
PUBCHEM-ZINC00184376