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


KEYORGANICS-ZINC04002722

 MMsINC code: MMs02115398
Type: Tautomer
Formula: C10H11N3S
SMILES:   s1cccc1C1NCCc2[nH]cnc12
InChI:   InChI=1/C10H11N3S/c1-2-8(14-5-1)10-9-7(3-4-11-10)12-6-13-9/h1-2,5-6,10-11H,3-4H2,(H,12,13)/t10-/m1/s1

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)=45.5415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.285 g/mol  logS: -1.79388  SlogP: 1.80177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131123  Sterimol/B1: 3.24564  Sterimol/B2: 3.93212  Sterimol/B3: 4.51578
  Sterimol/B4: 5.01525  Sterimol/L: 11.3488 
 
 Surface and Volume Properties
  Accessible surface: 397.347  Positive charged surface: 279.437  Negative charged surface: 117.91  Volume: 191.125
  Hydrophobic surface: 332.631  Hydrophilic surface: 64.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs02115397
KEYORGANICS-ZINC04002722