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


PUBCHEM-ZINC06929402

 MMsINC code: MMs03904984
Type: Neutral
Formula: C14H15N3O4
SMILES:   Oc1ccc(cc1)\C=C/1\N=C(N(CC(O)=O)C\1=O)C(N)C
InChI:   InChI=1/C14H15N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,19,20)/b11-6-/t8-/m0/s1

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)=74.6821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -2.27977  SlogP: 0.4056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570172  Sterimol/B1: 2.47601  Sterimol/B2: 2.69453  Sterimol/B3: 4.15054
  Sterimol/B4: 6.96905  Sterimol/L: 14.9811 
 
 Surface and Volume Properties
  Accessible surface: 506  Positive charged surface: 301.936  Negative charged surface: 204.064  Volume: 262.25
  Hydrophobic surface: 247.435  Hydrophilic surface: 258.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.