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


NCID-ZINC01669903

 MMsINC code: MMs02306016
Type: Neutral
Formula: C9H15N3OS
SMILES:   s1ccnc1NC(=O)CN(CC)CC
InChI:   InChI=1/C9H15N3OS/c1-3-12(4-2)7-8(13)11-9-10-5-6-14-9/h5-6H,3-4,7H2,1-2H3,(H,10,11,13)

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)=45.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.305 g/mol  logS: -1.61065  SlogP: 1.4234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728241  Sterimol/B1: 2.20957  Sterimol/B2: 2.49321  Sterimol/B3: 4.07278
  Sterimol/B4: 6.53068  Sterimol/L: 13.3006 
 
 Surface and Volume Properties
  Accessible surface: 432.125  Positive charged surface: 298.331  Negative charged surface: 133.794  Volume: 205.375
  Hydrophobic surface: 319.447  Hydrophilic surface: 112.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02306017
NCID-ZINC01669903