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


NCID-ZINC05385125

 MMsINC code: MMs02457108
Type: Neutral
Formula: C18H21N5O7
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1ncc2C=3N(CCN=3)C=Nc12
InChI:   InChI=1/C18H21N5O7/c1-9(24)27-7-13-14(28-10(2)25)15(29-11(3)26)18(30-13)23-17-12(6-21-23)16-19-4-5-22(16)8-20-17/h6,8,13-15,18H,4-5,7H2,1-3H3/t13-,14-,15-,18+/m0/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)=98.3621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.394 g/mol  logS: -2.28546  SlogP: 0.0381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19381  Sterimol/B1: 2.22511  Sterimol/B2: 4.44663  Sterimol/B3: 5.77316
  Sterimol/B4: 8.94494  Sterimol/L: 16.7113 
 
 Surface and Volume Properties
  Accessible surface: 677.361  Positive charged surface: 474.196  Negative charged surface: 203.165  Volume: 365.25
  Hydrophobic surface: 481.415  Hydrophilic surface: 195.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.