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


PUBCHEM-ZINC00358668

 MMsINC code: MMs02662158
Type: Neutral
Formula: C11H13N3O3
SMILES:   Oc1ccc(cc1N\N=C(\C(=O)C)/C(=O)N)C
InChI:   InChI=1/C11H13N3O3/c1-6-3-4-9(16)8(5-6)13-14-10(7(2)15)11(12)17/h3-5,13,16H,1-2H3,(H2,12,17)/b14-10-

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)=72.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.243 g/mol  logS: -2.26705  SlogP: 0.54282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420278  Sterimol/B1: 2.79946  Sterimol/B2: 2.88366  Sterimol/B3: 3.23301
  Sterimol/B4: 6.9135  Sterimol/L: 12.5574 
 
 Surface and Volume Properties
  Accessible surface: 463.497  Positive charged surface: 272.027  Negative charged surface: 191.471  Volume: 215.625
  Hydrophobic surface: 266.265  Hydrophilic surface: 197.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.