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


ASINEX-ZINC00265670

 MMsINC code: MMs00102909
Type: Neutral
Formula: C6H9N3O3
SMILES:   O=C1NC(=O)N(CCO)C(N)=C1
InChI:   InChI=1/C6H9N3O3/c7-4-3-5(11)8-6(12)9(4)1-2-10/h3,10H,1-2,7H2,(H,8,11,12)

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)=-13.0471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.156 g/mol  logS: -0.15064  SlogP: -1.6694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146842  Sterimol/B1: 2.71512  Sterimol/B2: 3.33508  Sterimol/B3: 3.51691
  Sterimol/B4: 4.81072  Sterimol/L: 10.3125 
 
 Surface and Volume Properties
  Accessible surface: 324.248  Positive charged surface: 225.255  Negative charged surface: 98.9931  Volume: 144.375
  Hydrophobic surface: 115.014  Hydrophilic surface: 209.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.