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


NCID-ZINC04429436

 MMsINC code: MMs02387470
Type: Neutral
Formula: C4H4N5O+
SMILES:   O=C(N)c1[nH]cnc1[N+]#N
InChI:   InChI=1/C4H3N5O/c5-3(10)2-4(9-6)8-1-7-2/h1H,(H2-,5,7,8,10)/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)=6.13402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.11 g/mol  logS: -0.74602  SlogP: -0.00682  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.87941e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0983  Sterimol/B3: 2.384
  Sterimol/B4: 6.42073  Sterimol/L: 8.63854 
 
 Surface and Volume Properties
  Accessible surface: 287.387  Positive charged surface: 163.843  Negative charged surface: 123.543  Volume: 111.75
  Hydrophobic surface: 60.536  Hydrophilic surface: 226.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.