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


PUBCHEM-ZINC05783763

 MMsINC code: MMs03384448
Type: Neutral
Formula: C4H3N4O2+
SMILES:   O=C1NC(=O)NC=C1[N+]#N
InChI:   InChI=1/C4H2N4O2/c5-8-2-1-6-4(10)7-3(2)9/h1H,(H-,6,7,9,10)/p+1

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)=-22.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.094 g/mol  logS: -0.4897  SlogP: -0.47972  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.0262e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09787  Sterimol/B3: 2.42502
  Sterimol/B4: 5.26118  Sterimol/L: 10.0301 
 
 Surface and Volume Properties
  Accessible surface: 278.794  Positive charged surface: 120.085  Negative charged surface: 158.709  Volume: 105.875
  Hydrophobic surface: 52.6705  Hydrophilic surface: 226.1235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.