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


NCID-ZINC01761455

 MMsINC code: MMs02367518
Type: Neutral
Formula: C7H9N3O3
SMILES:   O=C1NC(=NC=C1C)NCC(O)=O
InChI:   InChI=1/C7H9N3O3/c1-4-2-8-7(10-6(4)13)9-3-5(11)12/h2H,3H2,1H3,(H,11,12)(H2,8,9,10,13)

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)=-14.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -0.52061  SlogP: -0.9498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152178  Sterimol/B1: 2.37545  Sterimol/B2: 2.37727  Sterimol/B3: 3.22348
  Sterimol/B4: 4.30714  Sterimol/L: 13.0315 
 
 Surface and Volume Properties
  Accessible surface: 365.664  Positive charged surface: 247.082  Negative charged surface: 118.582  Volume: 160.375
  Hydrophobic surface: 157.665  Hydrophilic surface: 207.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02367519
NCID-ZINC01761455