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


PUBCHEM-ZINC05424318

 MMsINC code: MMs03265898
Type: Neutral
Formula: C13H16N4O6
SMILES:   O=C1NC2=C(N=C1C(C(OCC)=O)CO)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C13H16N4O6/c1-4-23-12(21)6(5-18)7-10(19)15-8-9(14-7)16(2)13(22)17(3)11(8)20/h6,18H,4-5H2,1-3H3,(H,15,19)/t6-/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)=24.1969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.293 g/mol  logS: -1.65823  SlogP: -1.5783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552629  Sterimol/B1: 2.65818  Sterimol/B2: 3.86133  Sterimol/B3: 4.2853
  Sterimol/B4: 5.07046  Sterimol/L: 16.3007 
 
 Surface and Volume Properties
  Accessible surface: 537.525  Positive charged surface: 406.086  Negative charged surface: 131.439  Volume: 276.5
  Hydrophobic surface: 296.693  Hydrophilic surface: 240.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.