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


PUBCHEM-ZINC04830734

 MMsINC code: MMs03176794
Type: Neutral
Formula: C11H15N5O5
SMILES:   O1C(CO)C(O)C(O)C1N1c2ncnc(N)c2N(C)C1=O
InChI:   InChI=1/C11H15N5O5/c1-15-5-8(12)13-3-14-9(5)16(11(15)20)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,13,14)/t4-,6+,7+,10-/m0/s1

Download   format file 
Drug Similarity  |  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)=79.7988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.271 g/mol  logS: -0.20542  SlogP: -2.126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766913  Sterimol/B1: 2.83226  Sterimol/B2: 3.2742  Sterimol/B3: 3.59527
  Sterimol/B4: 6.9803  Sterimol/L: 12.8632 
 
 Surface and Volume Properties
  Accessible surface: 481.23  Positive charged surface: 389.323  Negative charged surface: 91.9076  Volume: 245.625
  Hydrophobic surface: 200.023  Hydrophilic surface: 281.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.