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


PUBCHEM-ZINC05551118

 MMsINC code: MMs03304693
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)(C)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H15N5O4/c1-11(2-17)7(19)6(18)10(20-11)16-4-15-5-8(12)13-3-14-9(5)16/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,13,14)/t6-,7+,10+,11-/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)=119.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -1.28989  SlogP: -1.4944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197425  Sterimol/B1: 2.40157  Sterimol/B2: 3.62701  Sterimol/B3: 5.35059
  Sterimol/B4: 5.44008  Sterimol/L: 12.4627 
 
 Surface and Volume Properties
  Accessible surface: 458.766  Positive charged surface: 356.699  Negative charged surface: 102.067  Volume: 237.75
  Hydrophobic surface: 161.199  Hydrophilic surface: 297.567
 
 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.