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


PUBCHEM-ZINC00988123

 MMsINC code: MMs02750525
Type: Neutral
Formula: C10H14N4OS
SMILES:   S=C1NCC(=O)N1CC(Cn1ccnc1)C
InChI:   InChI=1/C10H14N4OS/c1-8(5-13-3-2-11-7-13)6-14-9(15)4-12-10(14)16/h2-3,7-8H,4-6H2,1H3,(H,12,16)/t8-/m1/s1

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)=18.0559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.315 g/mol  logS: -1.96556  SlogP: 0.5023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120035  Sterimol/B1: 2.46645  Sterimol/B2: 2.79453  Sterimol/B3: 3.82663
  Sterimol/B4: 6.54161  Sterimol/L: 12.9936 
 
 Surface and Volume Properties
  Accessible surface: 431.957  Positive charged surface: 290.408  Negative charged surface: 141.549  Volume: 221.75
  Hydrophobic surface: 236.743  Hydrophilic surface: 195.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.