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


NCID-ZINC05461158

 MMsINC code: MMs02463889
Type: Neutral
Formula: C15H17N3O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)Nc1ccccc1
InChI:   InChI=1/C15H17N3O5/c19-8-10-12(20)13(21)14(23-10)18-7-6-11(17-15(18)22)16-9-4-2-1-3-5-9/h1-7,10,12-14,19-21H,8H2,(H,16,17,22)/t10-,12+,13-,14+/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)=110.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.317 g/mol  logS: -1.79028  SlogP: -0.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417066  Sterimol/B1: 2.9251  Sterimol/B2: 3.45426  Sterimol/B3: 4.02755
  Sterimol/B4: 5.07725  Sterimol/L: 15.7921 
 
 Surface and Volume Properties
  Accessible surface: 530.132  Positive charged surface: 341.292  Negative charged surface: 188.84  Volume: 283.125
  Hydrophobic surface: 329.376  Hydrophilic surface: 200.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.