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


NCID-ZINC01723340

 MMsINC code: MMs02347623
Type: Neutral
Formula: C4H7N5O2
SMILES:   O=[N+]([O-])NC(NCCC#N)=N
InChI:   InChI=1/C4H7N5O2/c5-2-1-3-7-4(6)8-9(10)11/h1,3H2,(H3,6,7,8)

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)=-20.6716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.133 g/mol  logS: -0.93701  SlogP: -0.794246  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0263866  Sterimol/B1: 2.37591  Sterimol/B2: 2.37811  Sterimol/B3: 3.0255
  Sterimol/B4: 3.19498  Sterimol/L: 13.0311 
 
 Surface and Volume Properties
  Accessible surface: 334.659  Positive charged surface: 179.45  Negative charged surface: 155.209  Volume: 132.5
  Hydrophobic surface: 72.934  Hydrophilic surface: 261.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.