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


OTAVA-ZINC04339047

 MMsINC code: MMs02583557
Type: Neutral
Formula: C13H15N3S
SMILES:   s1ccnc1N\N=C/c1ccc(cc1)C(C)C
InChI:   InChI=1/C13H15N3S/c1-10(2)12-5-3-11(4-6-12)9-15-16-13-14-7-8-17-13/h3-10H,1-2H3,(H,14,16)/b15-9-

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)=81.3073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.35 g/mol  logS: -3.98264  SlogP: 3.7125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507586  Sterimol/B1: 2.48071  Sterimol/B2: 3.6482  Sterimol/B3: 4.54996
  Sterimol/B4: 5.40874  Sterimol/L: 15.4765 
 
 Surface and Volume Properties
  Accessible surface: 483.515  Positive charged surface: 299.751  Negative charged surface: 183.764  Volume: 243.25
  Hydrophobic surface: 375.391  Hydrophilic surface: 108.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.