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


NCID-ZINC06009788

 MMsINC code: MMs02516511
Type: Neutral
Formula: C17H13N5OS
SMILES:   s1cccc1\C=C/1\N/C(/NC\1=O)=N\N=C\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H13N5OS/c23-16-15(8-12-4-3-7-24-12)20-17(21-16)22-19-10-11-9-18-14-6-2-1-5-13(11)14/h1-10,18H,(H2,20,21,22,23)/b15-8-,19-10+

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)=60.6538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.391 g/mol  logS: -4.67823  SlogP: 2.6798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000676826  Sterimol/B1: 2.11097  Sterimol/B2: 2.33714  Sterimol/B3: 3.63528
  Sterimol/B4: 7.94401  Sterimol/L: 14.2879 
 
 Surface and Volume Properties
  Accessible surface: 539.261  Positive charged surface: 275.105  Negative charged surface: 258.591  Volume: 303.125
  Hydrophobic surface: 350.491  Hydrophilic surface: 188.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.