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


CHEMBRIDGE-ZINC00493856

 MMsINC code: MMs00630235
Type: Neutral
Formula: C15H11N5O
SMILES:   ON=C(c1[nH]c2c(n1)cccc2)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C15H11N5O/c21-20-13(14-16-9-5-1-2-6-10(9)17-14)15-18-11-7-3-4-8-12(11)19-15/h1-8,21H,(H,16,17)(H,18,19)

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)=73.0041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.287 g/mol  logS: -3.77595  SlogP: 2.6658  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.26426e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09909  Sterimol/B3: 3.91047
  Sterimol/B4: 6.55471  Sterimol/L: 16.0701 
 
 Surface and Volume Properties
  Accessible surface: 509.039  Positive charged surface: 293.223  Negative charged surface: 215.815  Volume: 253.875
  Hydrophobic surface: 373.613  Hydrophilic surface: 135.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.