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


PUBCHEM-ZINC05336384

 MMsINC code: MMs03243570
Type: Neutral
Formula: C18H22N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NCCc1ccccc1
InChI:   InChI=1/C18H22N6O4/c19-15-12-16(22-9-21-15)24(17-14(27)13(26)11(8-25)28-17)18(23-12)20-7-6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,25-27H,6-8H2,(H,20,23)(H2,19,21,22)/t11-,13+,14+,17-/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)=110.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.412 g/mol  logS: -3.19025  SlogP: -0.22993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793552  Sterimol/B1: 3.94657  Sterimol/B2: 4.12605  Sterimol/B3: 4.29739
  Sterimol/B4: 7.58039  Sterimol/L: 17.5855 
 
 Surface and Volume Properties
  Accessible surface: 655.031  Positive charged surface: 485.821  Negative charged surface: 169.21  Volume: 348.125
  Hydrophobic surface: 367.086  Hydrophilic surface: 287.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.