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


NCID-ZINC01659046

 MMsINC code: MMs02296765
Type: Neutral
Formula: C16H14N6O3
SMILES:   OC(C(O)CO)c1nn(c2nc3c(nc12)ncnc3)-c1ccccc1
InChI:   InChI=1/C16H14N6O3/c23-7-11(24)14(25)12-13-16(19-10-6-17-8-18-15(10)20-13)22(21-12)9-4-2-1-3-5-9/h1-6,8,11,14,23-25H,7H2/t11-,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)=138.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.327 g/mol  logS: -3.54931  SlogP: 0.2408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573634  Sterimol/B1: 2.91825  Sterimol/B2: 2.98528  Sterimol/B3: 3.97541
  Sterimol/B4: 11.0665  Sterimol/L: 14.6839 
 
 Surface and Volume Properties
  Accessible surface: 569.569  Positive charged surface: 371.722  Negative charged surface: 197.846  Volume: 297.375
  Hydrophobic surface: 329.841  Hydrophilic surface: 239.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.