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


CHEMDIV-ZINC04018109

 MMsINC code: MMs00922884
Type: Neutral
Formula: C15H21N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1N1CCCCC1
InChI:   InChI=1/C15H21N5O5/c21-6-8-10(22)11(23)14(25-8)20-12-9(13(24)17-7-16-12)18-15(20)19-4-2-1-3-5-19/h7-8,10-11,14,21-23H,1-6H2,(H,16,17,24)/t8-,10+,11+,14+/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)=141.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.363 g/mol  logS: -1.89803  SlogP: -1.0164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105063  Sterimol/B1: 3.46301  Sterimol/B2: 3.75066  Sterimol/B3: 3.76817
  Sterimol/B4: 7.91523  Sterimol/L: 14.3373 
 
 Surface and Volume Properties
  Accessible surface: 542.31  Positive charged surface: 418.676  Negative charged surface: 123.635  Volume: 305
  Hydrophobic surface: 283.67  Hydrophilic surface: 258.64
 
 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


MMs00922885
CHEMDIV-ZINC04018109