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


PUBCHEM-ZINC05010536

 MMsINC code: MMs03189016
Type: Neutral
Formula: C18H21N5O5
SMILES:   O1C(CO)C(O)C(OCc2ccc(OC)cc2)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C18H21N5O5/c1-26-11-4-2-10(3-5-11)7-27-15-14(25)12(6-24)28-18(15)23-9-22-13-16(19)20-8-21-17(13)23/h2-5,8-9,12,14-15,18,24-25H,6-7H2,1H3,(H2,19,20,21)/t12-,14+,15-,18-/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)=111.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.396 g/mol  logS: -3.12614  SlogP: 0.615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615055  Sterimol/B1: 2.69315  Sterimol/B2: 3.94152  Sterimol/B3: 5.48738
  Sterimol/B4: 8.0047  Sterimol/L: 16.7987 
 
 Surface and Volume Properties
  Accessible surface: 636.981  Positive charged surface: 478.023  Negative charged surface: 158.957  Volume: 345
  Hydrophobic surface: 374.63  Hydrophilic surface: 262.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.