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


NCID-ZINC04621790

 MMsINC code: MMs02392150
Type: Neutral
Formula: C13H13N3O3
SMILES:   O=C1NC(=NC(=C1CCC(O)=O)c1ccccc1)N
InChI:   InChI=1/C13H13N3O3/c14-13-15-11(8-4-2-1-3-5-8)9(12(19)16-13)6-7-10(17)18/h1-5H,6-7H2,(H,17,18)(H3,14,15,16,19)

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)=2.67322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -2.44978  SlogP: 0.707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162067  Sterimol/B1: 2.097  Sterimol/B2: 3.45796  Sterimol/B3: 3.50568
  Sterimol/B4: 7.97645  Sterimol/L: 11.7123 
 
 Surface and Volume Properties
  Accessible surface: 466.316  Positive charged surface: 287.045  Negative charged surface: 179.27  Volume: 232.75
  Hydrophobic surface: 218.419  Hydrophilic surface: 247.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02392151
NCID-ZINC04621790