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


ASINEX-ZINC00242027

 MMsINC code: MMs00097486
Type: Neutral
Formula: C11H12N4O2S
SMILES:   s1c2cc([N+](=O)[O-])ccc2nc1N1CCNCC1
InChI:   InChI=1/C11H12N4O2S/c16-15(17)8-1-2-9-10(7-8)18-11(13-9)14-5-3-12-4-6-14/h1-2,7,12H,3-6H2

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)=108.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.309 g/mol  logS: -3.30515  SlogP: 1.6141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307745  Sterimol/B1: 2.65185  Sterimol/B2: 2.88752  Sterimol/B3: 3.25727
  Sterimol/B4: 5.02727  Sterimol/L: 14.8975 
 
 Surface and Volume Properties
  Accessible surface: 456.238  Positive charged surface: 271.934  Negative charged surface: 184.304  Volume: 226.875
  Hydrophobic surface: 311.23  Hydrophilic surface: 145.008
 
 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


MMs00097487
ASINEX-ZINC00242027