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


PUBCHEM-ZINC05850343

 MMsINC code: MMs03416382
Type: Neutral
Formula: C10H13N5O3
SMILES:   O=C1NC(=O)N(C2=C1CCC2)COCCN=[N+]=[N-]
InChI:   InChI=1/C10H13N5O3/c11-14-12-4-5-18-6-15-8-3-1-2-7(8)9(16)13-10(15)17/h1-6H2,(H,13,16,17)

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)=11.7612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.246 g/mol  logS: -0.74416  SlogP: 1.2606  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.258186  Sterimol/B1: 2.4052  Sterimol/B2: 4.50897  Sterimol/B3: 4.82881
  Sterimol/B4: 6.78528  Sterimol/L: 11.848 
 
 Surface and Volume Properties
  Accessible surface: 450.738  Positive charged surface: 272.089  Negative charged surface: 178.649  Volume: 219.5
  Hydrophobic surface: 225.174  Hydrophilic surface: 225.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.