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


NCID-ZINC01648330

 MMsINC code: MMs02288498
Type: Neutral
Formula: C5H12N4O3
SMILES:   O(NC(N)=N)CCC(N)C(O)=O
InChI:   InChI=1/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/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)=8.32057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.176 g/mol  logS: -0.05461  SlogP: -1.79693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537229  Sterimol/B1: 2.69205  Sterimol/B2: 2.94152  Sterimol/B3: 3.07475
  Sterimol/B4: 4.07013  Sterimol/L: 13.1486 
 
 Surface and Volume Properties
  Accessible surface: 381.241  Positive charged surface: 265.572  Negative charged surface: 115.669  Volume: 156.25
  Hydrophobic surface: 80.29  Hydrophilic surface: 300.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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: no related molecules available.