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


KEYORGANICS-ZINC03883333

 MMsINC code: MMs02113998
Type: Neutral
Formula: C6H5N3O2
SMILES:   O=C1NC(=O)N(C=C1C#N)C
InChI:   InChI=1/C6H5N3O2/c1-9-3-4(2-7)5(10)8-6(9)11/h3H,1H3,(H,8,10,11)

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)=-9.4921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.125 g/mol  logS: -0.69402  SlogP: -0.424516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258977  Sterimol/B1: 2.09846  Sterimol/B2: 2.51308  Sterimol/B3: 3.29708
  Sterimol/B4: 4.71045  Sterimol/L: 9.84282 
 
 Surface and Volume Properties
  Accessible surface: 312.368  Positive charged surface: 182.697  Negative charged surface: 129.671  Volume: 130.125
  Hydrophobic surface: 112.729  Hydrophilic surface: 199.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.