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


IFLAB-ZINC03961645

 MMsINC code: MMs02007331
Type: Neutral
Formula: C11H10N4O3S
SMILES:   s1ccnc1N\N=C/c1cc([N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C11H10N4O3S/c1-18-10-3-2-8(6-9(10)15(16)17)7-13-14-11-12-4-5-19-11/h2-7H,1H3,(H,12,14)/b13-7-

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)=116.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.292 g/mol  logS: -3.31889  SlogP: 2.5059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233491  Sterimol/B1: 2.06969  Sterimol/B2: 2.71408  Sterimol/B3: 2.84315
  Sterimol/B4: 7.4714  Sterimol/L: 15.2172 
 
 Surface and Volume Properties
  Accessible surface: 479.641  Positive charged surface: 269.878  Negative charged surface: 209.763  Volume: 233.125
  Hydrophobic surface: 328.036  Hydrophilic surface: 151.605
 
 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.