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


PUBCHEM-ZINC03650147

 MMsINC code: MMs03033734
Type: Neutral
Formula: C6H8N2O3
SMILES:   O=C1N=CNC1CCC(O)=O
InChI:   InChI=1/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/t4-/m1/s1

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)=20.9002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.141 g/mol  logS: -0.36984  SlogP: -0.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985276  Sterimol/B1: 2.34616  Sterimol/B2: 2.40918  Sterimol/B3: 3.57226
  Sterimol/B4: 5.01365  Sterimol/L: 10.8856 
 
 Surface and Volume Properties
  Accessible surface: 326.267  Positive charged surface: 211.876  Negative charged surface: 114.392  Volume: 136.125
  Hydrophobic surface: 99.3274  Hydrophilic surface: 226.9396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03033735
PUBCHEM-ZINC03650147