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


IFLAB-ZINC05154576

 MMsINC code: MMs02076317
Type: Neutral
Formula: C10H13N5OS
SMILES:   s1ccnc1NC=1NC(=O)C(=NN=1)C(C)(C)C
InChI:   InChI=1/C10H13N5OS/c1-10(2,3)6-7(16)12-8(15-14-6)13-9-11-4-5-17-9/h4-5H,1-3H3,(H2,11,12,13,15,16)

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)=52.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.314 g/mol  logS: -2.68119  SlogP: 1.4429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582246  Sterimol/B1: 2.10605  Sterimol/B2: 3.6241  Sterimol/B3: 3.62422
  Sterimol/B4: 6.08338  Sterimol/L: 14.1533 
 
 Surface and Volume Properties
  Accessible surface: 449.638  Positive charged surface: 284.1  Negative charged surface: 165.538  Volume: 223.5
  Hydrophobic surface: 259.588  Hydrophilic surface: 190.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.