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


APOLLO-ZINC04290090

 MMsINC code: MMs00058733
Type: Tautomer
Formula: C7H11N3S
SMILES:   s1ccnc1N1CCNCC1
InChI:   InChI=1/C7H11N3S/c1-4-10(5-2-8-1)7-9-3-6-11-7/h3,6,8H,1-2,4-5H2

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)=76.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.252 g/mol  logS: -0.69944  SlogP: 0.5527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081064  Sterimol/B1: 2.52715  Sterimol/B2: 2.97395  Sterimol/B3: 3.15511
  Sterimol/B4: 4.30116  Sterimol/L: 11.0241 
 
 Surface and Volume Properties
  Accessible surface: 349.861  Positive charged surface: 264.258  Negative charged surface: 85.6036  Volume: 159
  Hydrophobic surface: 296.299  Hydrophilic surface: 53.562
 
 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:  
   
Parent related molecule:


MMs00058732
APOLLO-ZINC04290090