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


NCID-ZINC05882935

 MMsINC code: MMs02509216
Type: Neutral
Formula: C8H14N4O4
SMILES:   O1CC(O)C(O)C(O)C1n1nc(nc1C)N
InChI:   InChI=1/C8H14N4O4/c1-3-10-8(9)11-12(3)7-6(15)5(14)4(13)2-16-7/h4-7,13-15H,2H2,1H3,(H2,9,11)/t4-,5-,6-,7+/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)=58.1769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.224 g/mol  logS: 0.24311  SlogP: -2.12428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177295  Sterimol/B1: 1.969  Sterimol/B2: 3.73805  Sterimol/B3: 3.97005
  Sterimol/B4: 6.78723  Sterimol/L: 11.7201 
 
 Surface and Volume Properties
  Accessible surface: 422.29  Positive charged surface: 322.044  Negative charged surface: 100.246  Volume: 197.625
  Hydrophobic surface: 183.01  Hydrophilic surface: 239.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.