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


PUBCHEM-ZINC06536322

 MMsINC code: MMs03787215
Type: Neutral
Formula: C17H15N5O
SMILES:   o1nc(cc1-c1ccc(cc1)C(N)=N)-c1ccc(cc1)C(N)=N
InChI:   InChI=1/C17H15N5O/c18-16(19)12-5-1-10(2-6-12)14-9-15(23-22-14)11-3-7-13(8-4-11)17(20)21/h1-9H,(H3,18,19)(H3,20,21)

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)=81.3726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.341 g/mol  logS: -5.72735  SlogP: 2.57674  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.97234e-07  Sterimol/B1: 2.1002  Sterimol/B2: 2.10025  Sterimol/B3: 2.57228
  Sterimol/B4: 5.42331  Sterimol/L: 18.8981 
 
 Surface and Volume Properties
  Accessible surface: 538.76  Positive charged surface: 286.378  Negative charged surface: 252.382  Volume: 289.125
  Hydrophobic surface: 287.187  Hydrophilic surface: 251.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03787216
PUBCHEM-ZINC06536322