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


PUBCHEM-ZINC00563704

 MMsINC code: MMs02704402
Type: Neutral
Formula: C9H13N3S
SMILES:   s1ccnc1NN=C1CCCCC1
InChI:   InChI=1/C9H13N3S/c1-2-4-8(5-3-1)11-12-9-10-6-7-13-9/h6-7H,1-5H2,(H,10,12)

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)=38.8385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.29 g/mol  logS: -1.84062  SlogP: 2.8751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536809  Sterimol/B1: 2.80347  Sterimol/B2: 2.96086  Sterimol/B3: 3.23971
  Sterimol/B4: 4.64091  Sterimol/L: 13.4536 
 
 Surface and Volume Properties
  Accessible surface: 408.285  Positive charged surface: 267.509  Negative charged surface: 140.776  Volume: 188.875
  Hydrophobic surface: 355.58  Hydrophilic surface: 52.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.