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


ACROSORGANICS-ZINC04262440

 MMsINC code: MMs00017521
Type: Neutral
Formula: C8H11N3O2
SMILES:   O=[N+]([O-])c1cc(N(C)C)ccc1N
InChI:   InChI=1/C8H11N3O2/c1-10(2)6-3-4-7(9)8(5-6)11(12)13/h3-5H,9H2,1-2H3

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)=76.2293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.195 g/mol  logS: -1.8234  SlogP: 1.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026038  Sterimol/B1: 2.47149  Sterimol/B2: 2.50908  Sterimol/B3: 3.15852
  Sterimol/B4: 5.66989  Sterimol/L: 10.775 
 
 Surface and Volume Properties
  Accessible surface: 365.464  Positive charged surface: 240.499  Negative charged surface: 124.964  Volume: 168.75
  Hydrophobic surface: 239.318  Hydrophilic surface: 126.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.