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


PUBCHEM-ZINC06169443

 MMsINC code: MMs03577823
Type: Neutral
Formula: C8H14N4O3
SMILES:   O=C1N(C2N(CCO)C(=O)NC2N1C)C
InChI:   InChI=1/C8H14N4O3/c1-10-5-6(11(2)8(10)15)12(3-4-13)7(14)9-5/h5-6,13H,3-4H2,1-2H3,(H,9,14)/t5-,6+/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)=48.5282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.225 g/mol  logS: 0.84325  SlogP: -1.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162209  Sterimol/B1: 3.23824  Sterimol/B2: 3.78555  Sterimol/B3: 4.43174
  Sterimol/B4: 4.82277  Sterimol/L: 11.0568 
 
 Surface and Volume Properties
  Accessible surface: 394.752  Positive charged surface: 321.328  Negative charged surface: 73.4241  Volume: 193.625
  Hydrophobic surface: 238.934  Hydrophilic surface: 155.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.