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


NCID-ZINC01757927

 MMsINC code: MMs02365666
Type: Neutral
Formula: C7H9N3O4
SMILES:   O=C1NC(=O)NC(=C1)CNCC(O)=O
InChI:   InChI=1/C7H9N3O4/c11-5-1-4(9-7(14)10-5)2-8-3-6(12)13/h1,8H,2-3H2,(H,12,13)(H2,9,10,11,14)

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)=-4.7467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: -0.47463  SlogP: -1.6161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741741  Sterimol/B1: 2.50383  Sterimol/B2: 2.94024  Sterimol/B3: 3.50094
  Sterimol/B4: 5.4605  Sterimol/L: 12.6544 
 
 Surface and Volume Properties
  Accessible surface: 380.394  Positive charged surface: 233.471  Negative charged surface: 146.923  Volume: 165.375
  Hydrophobic surface: 103.967  Hydrophilic surface: 276.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.