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


NCID-ZINC04430634

 MMsINC code: MMs02388320
Type: Neutral
Formula: C9H13N5S
SMILES:   S(C(CC)C)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C9H13N5S/c1-3-5(2)15-8-6-7(12-4-11-6)13-9(10)14-8/h4-5H,3H2,1-2H3,(H3,10,11,12,13,14)/t5-/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)=11.0966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.304 g/mol  logS: -3.98341  SlogP: 1.8257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856295  Sterimol/B1: 2.41453  Sterimol/B2: 3.38168  Sterimol/B3: 4.6824
  Sterimol/B4: 6.29978  Sterimol/L: 12.5542 
 
 Surface and Volume Properties
  Accessible surface: 426.965  Positive charged surface: 318.777  Negative charged surface: 108.188  Volume: 204.875
  Hydrophobic surface: 213.849  Hydrophilic surface: 213.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.