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


PUBCHEM-ZINC05932723

 MMsINC code: MMs03450644
Type: Neutral
Formula: C11H13N5O3
SMILES:   O(C(CO)CO)Cn1cc(c2c1ncnc2N)C#N
InChI:   InChI=1/C11H13N5O3/c12-1-7-2-16(6-19-8(3-17)4-18)11-9(7)10(13)14-5-15-11/h2,5,8,17-18H,3-4,6H2,(H2,13,14,15)

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)=58.8889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.257 g/mol  logS: -1.53484  SlogP: -0.521116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663099  Sterimol/B1: 3.48447  Sterimol/B2: 3.97656  Sterimol/B3: 4.59647
  Sterimol/B4: 6.0727  Sterimol/L: 13.8161 
 
 Surface and Volume Properties
  Accessible surface: 481.123  Positive charged surface: 357.887  Negative charged surface: 118.223  Volume: 235
  Hydrophobic surface: 182.677  Hydrophilic surface: 298.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.