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


ASINEX-ZINC00241023

 MMsINC code: MMs00097189
Type: Neutral
Formula: C16H16N6O2
SMILES:   OC(C(O)c1[nH]c2c(n1)cc(N)cc2)c1[nH]c2c(n1)cc(N)cc2
InChI:   InChI=1/C16H16N6O2/c17-7-1-3-9-11(5-7)21-15(19-9)13(23)14(24)16-20-10-4-2-8(18)6-12(10)22-16/h1-6,13-14,23-24H,17-18H2,(H,19,21)(H,20,22)/t13-,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)=78.9284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.344 g/mol  logS: -2.66606  SlogP: 1.5616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426391  Sterimol/B1: 2.7056  Sterimol/B2: 2.89992  Sterimol/B3: 3.71344
  Sterimol/B4: 4.08534  Sterimol/L: 19.1547 
 
 Surface and Volume Properties
  Accessible surface: 561.665  Positive charged surface: 356.423  Negative charged surface: 205.242  Volume: 288.875
  Hydrophobic surface: 303.812  Hydrophilic surface: 257.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.