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


OAKWOOD-ZINC04294364

 MMsINC code: MMs02551948
Type: Neutral
Formula: C13H15N3O4
SMILES:   O(C)c1cc2c(ncnc2NC(C(O)=O)C)cc1OC
InChI:   InChI=1/C13H15N3O4/c1-7(13(17)18)16-12-8-4-10(19-2)11(20-3)5-9(8)14-6-15-12/h4-7H,1-3H3,(H,17,18)(H,14,15,16)/t7-/m0/s1

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)=72.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.28 g/mol  logS: -2.66595  SlogP: 1.532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447641  Sterimol/B1: 2.13785  Sterimol/B2: 3.99921  Sterimol/B3: 4.90032
  Sterimol/B4: 6.62827  Sterimol/L: 15.1861 
 
 Surface and Volume Properties
  Accessible surface: 497.679  Positive charged surface: 372.581  Negative charged surface: 120.292  Volume: 250.375
  Hydrophobic surface: 299.113  Hydrophilic surface: 198.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02551949
OAKWOOD-ZINC04294364