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


PUBCHEM-ZINC06036927

 MMsINC code: MMs03506887
Type: Neutral
Formula: C9H15N5O4
SMILES:   OC12NC(CN=C1NC(=NC2=O)N)C(O)C(O)C
InChI:   InChI=1/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5+,9+/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)=81.0671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.25 g/mol  logS: -0.51465  SlogP: -3.7685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771218  Sterimol/B1: 2.6855  Sterimol/B2: 3.33899  Sterimol/B3: 3.71997
  Sterimol/B4: 4.58351  Sterimol/L: 14.1803 
 
 Surface and Volume Properties
  Accessible surface: 435.049  Positive charged surface: 290.599  Negative charged surface: 144.45  Volume: 214.875
  Hydrophobic surface: 117.146  Hydrophilic surface: 317.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.