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


PUBCHEM-ZINC06205792

 MMsINC code: MMs03613517
Type: Neutral
Formula: C17H20N8S
SMILES:   S=C(Nc1ccc(cc1)-c1nc([nH]n1)Nc1nc(cc(n1)C)C)NCC
InChI:   InChI=1/C17H20N8S/c1-4-18-17(26)21-13-7-5-12(6-8-13)14-22-16(25-24-14)23-15-19-10(2)9-11(3)20-15/h5-9H,4H2,1-3H3,(H2,18,21,26)(H2,19,20,22,23,24,25)

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)=60.9494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.469 g/mol  logS: -6.60964  SlogP: 2.92844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00842595  Sterimol/B1: 2.915  Sterimol/B2: 3.18335  Sterimol/B3: 3.93083
  Sterimol/B4: 5.19312  Sterimol/L: 22.2312 
 
 Surface and Volume Properties
  Accessible surface: 659.189  Positive charged surface: 424.349  Negative charged surface: 234.84  Volume: 346.625
  Hydrophobic surface: 428.842  Hydrophilic surface: 230.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.