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


ALFAAESAR-ZINC00394712

 MMsINC code: MMs00020907
Type: Neutral
Formula: C5H7N3O
SMILES:   O=C1N=C(N)C(=CN1)C
InChI:   InChI=1/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)

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)=-6.66106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.131 g/mol  logS: -0.63076  SlogP: -0.0294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302173  Sterimol/B1: 2.37379  Sterimol/B2: 2.37631  Sterimol/B3: 2.70833
  Sterimol/B4: 5.11181  Sterimol/L: 8.69531 
 
 Surface and Volume Properties
  Accessible surface: 279.374  Positive charged surface: 167.58  Negative charged surface: 111.795  Volume: 114.5
  Hydrophobic surface: 116.24  Hydrophilic surface: 163.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.