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


CHEMDIV-ZINC00073576

 MMsINC code: MMs00830757
Type: Tautomer
Formula: C19H19N5S
SMILES:   s1cc(nc1Nc1ccc(N(C)C)cc1)-c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C19H19N5S/c1-13-18(24-11-5-4-6-17(24)20-13)16-12-25-19(22-16)21-14-7-9-15(10-8-14)23(2)3/h4-12H,1-3H3,(H,21,22)

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)=100.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.462 g/mol  logS: -4.31219  SlogP: 4.62212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104932  Sterimol/B1: 2.24381  Sterimol/B2: 2.72966  Sterimol/B3: 2.96887
  Sterimol/B4: 8.11343  Sterimol/L: 19.188 
 
 Surface and Volume Properties
  Accessible surface: 607.889  Positive charged surface: 383.646  Negative charged surface: 224.242  Volume: 334.5
  Hydrophobic surface: 549.548  Hydrophilic surface: 58.341
 
 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:  
   
Parent related molecule:


MMs00830756
CHEMDIV-ZINC00073576