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


NCID-ZINC04990795

 MMsINC code: MMs02424787
Type: Neutral
Formula: C13H15N3O5
SMILES:   O1C(CO)C(O)C(O)C1N1c2c(cccc2)C(=NC1=O)N
InChI:   InChI=1/C13H15N3O5/c14-11-6-3-1-2-4-7(6)16(13(20)15-11)12-10(19)9(18)8(5-17)21-12/h1-4,8-10,12,17-19H,5H2,(H2,14,15,20)/t8-,9+,10+,12+/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)=119.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.279 g/mol  logS: -1.59726  SlogP: -1.2291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067338  Sterimol/B1: 3.06133  Sterimol/B2: 3.36027  Sterimol/B3: 3.83149
  Sterimol/B4: 6.50763  Sterimol/L: 12.6921 
 
 Surface and Volume Properties
  Accessible surface: 468.142  Positive charged surface: 312.444  Negative charged surface: 155.698  Volume: 248.25
  Hydrophobic surface: 216.95  Hydrophilic surface: 251.192
 
 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


MMs02424788
NCID-ZINC04990795