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


OAKWOOD-ZINC04294366

 MMsINC code: MMs02551952
Type: Neutral
Formula: C12H13N3O4
SMILES:   O(C)c1cc2c(ncnc2NCC(O)=O)cc1OC
InChI:   InChI=1/C12H13N3O4/c1-18-9-3-7-8(4-10(9)19-2)14-6-15-12(7)13-5-11(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)(H,13,14,15)

Download   format file 
Drug Similarity  |  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)=68.3118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.253 g/mol  logS: -2.33874  SlogP: 1.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140703  Sterimol/B1: 2.37441  Sterimol/B2: 2.38506  Sterimol/B3: 2.50796
  Sterimol/B4: 9.18386  Sterimol/L: 15.3619 
 
 Surface and Volume Properties
  Accessible surface: 479.163  Positive charged surface: 364.438  Negative charged surface: 109.19  Volume: 235.25
  Hydrophobic surface: 278.665  Hydrophilic surface: 200.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02551953
OAKWOOD-ZINC04294366