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


CHEMDIV-ZINC01208865

 MMsINC code: MMs00864331
Type: Neutral
Formula: C8H14N4O4
SMILES:   O=C1N(C2N(C)C(=O)N(C2N1CO)C)CO
InChI:   InChI=1/C8H14N4O4/c1-9-5-6(10(2)7(9)15)12(4-14)8(16)11(5)3-13/h5-6,13-14H,3-4H2,1-2H3/t5-,6+

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)=-27.5659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.224 g/mol  logS: 1.74078  SlogP: -1.727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132436  Sterimol/B1: 3.05985  Sterimol/B2: 3.15105  Sterimol/B3: 3.46795
  Sterimol/B4: 6.00269  Sterimol/L: 10.2883 
 
 Surface and Volume Properties
  Accessible surface: 408.244  Positive charged surface: 324.019  Negative charged surface: 84.2245  Volume: 202.625
  Hydrophobic surface: 215.256  Hydrophilic surface: 192.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.