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


PUBCHEM-ZINC06567345

 MMsINC code: MMs03801326
Type: Neutral
Formula: C14H12N4S
SMILES:   s1c2c(cc(cc2)C(N)=N)c2cc(ccc12)C(N)=N
InChI:   InChI=1/C14H12N4S/c15-13(16)7-1-3-11-9(5-7)10-6-8(14(17)18)2-4-12(10)19-11/h1-6H,(H3,15,16)(H3,17,18)

Download   format file 
Drug Similarity  |  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)=56.4956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.344 g/mol  logS: -5.63775  SlogP: 2.62264  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.93228e-08  Sterimol/B1: 2.18465  Sterimol/B2: 2.18535  Sterimol/B3: 4.29795
  Sterimol/B4: 5.56544  Sterimol/L: 14.3882 
 
 Surface and Volume Properties
  Accessible surface: 466.258  Positive charged surface: 238.608  Negative charged surface: 216.522  Volume: 247.625
  Hydrophobic surface: 239.739  Hydrophilic surface: 226.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs03801327
PUBCHEM-ZINC06567345