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


ENAMINE-ZINC03201865

 MMsINC code: MMs01304594
Type: Neutral
Formula: C9H14N3S+
SMILES:   s1ccnc1NC1=[NH+]CCCCC1
InChI:   InChI=1/C9H13N3S/c1-2-4-8(10-5-3-1)12-9-11-6-7-13-9/h6-7H,1-5H2,(H,10,11,12)/p+1

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)=-13.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.298 g/mol  logS: -1.76479  SlogP: 0.6081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803086  Sterimol/B1: 2.80388  Sterimol/B2: 3.0835  Sterimol/B3: 3.29892
  Sterimol/B4: 4.93307  Sterimol/L: 12.4317 
 
 Surface and Volume Properties
  Accessible surface: 396.404  Positive charged surface: 286.911  Negative charged surface: 109.493  Volume: 189.625
  Hydrophobic surface: 341.322  Hydrophilic surface: 55.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01304595
ENAMINE-ZINC03201865