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


NCID-ZINC00057381

 MMsINC code: MMs02213330
Type: Neutral
Formula: C15H17N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3occc3)c2nc1
InChI:   InChI=1/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11+,12+,15-/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)=99.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.331 g/mol  logS: -2.55773  SlogP: 0.0048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535882  Sterimol/B1: 2.52031  Sterimol/B2: 3.38099  Sterimol/B3: 4.18285
  Sterimol/B4: 7.16587  Sterimol/L: 17.6147 
 
 Surface and Volume Properties
  Accessible surface: 588.717  Positive charged surface: 422.077  Negative charged surface: 166.64  Volume: 300.75
  Hydrophobic surface: 342.017  Hydrophilic surface: 246.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02213331
NCID-ZINC00057381