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


PUBCHEM-ZINC05488369

 MMsINC code: MMs03283859
Type: Neutral
Formula: C11H15N5O3
SMILES:   O1C(C)C(O)C(O)CC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H15N5O3/c1-5-9(18)6(17)2-7(19-5)16-4-15-8-10(12)13-3-14-11(8)16/h3-7,9,17-18H,2H2,1H3,(H2,12,13,14)/t5-,6+,7+,9+/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)=63.0538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.273 g/mol  logS: -1.6942  SlogP: -0.4668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124665  Sterimol/B1: 2.30199  Sterimol/B2: 3.66242  Sterimol/B3: 4.63251
  Sterimol/B4: 5.49478  Sterimol/L: 14.2206 
 
 Surface and Volume Properties
  Accessible surface: 459.969  Positive charged surface: 353.437  Negative charged surface: 106.532  Volume: 231.375
  Hydrophobic surface: 188.062  Hydrophilic surface: 271.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.