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


NANOSIN-ZINC00256031

 MMsINC code: MMs02191896
Type: Neutral
Formula: C15H15N3O4
SMILES:   Oc1c(\C=N\NC(=O)c2ccc(O)cc2)c(cnc1C)CO
InChI:   InChI=1/C15H15N3O4/c1-9-14(21)13(11(8-19)6-16-9)7-17-18-15(22)10-2-4-12(20)5-3-10/h2-7,19-21H,8H2,1H3,(H,18,22)/b17-7+

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)=98.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.302 g/mol  logS: -1.64052  SlogP: 1.32382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00681945  Sterimol/B1: 2.08952  Sterimol/B2: 2.41767  Sterimol/B3: 2.51469
  Sterimol/B4: 8.58518  Sterimol/L: 16.4365 
 
 Surface and Volume Properties
  Accessible surface: 543.184  Positive charged surface: 365.643  Negative charged surface: 177.54  Volume: 273.875
  Hydrophobic surface: 332.312  Hydrophilic surface: 210.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.