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


CHEMSTAR-ZINC04100253

 MMsINC code: MMs01102454
Type: Neutral
Formula: C17H20N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1NCc1ccccc1)N
InChI:   InChI=1/C17H20N6O5/c18-16-21-13-10(14(27)22-16)20-17(19-6-8-4-2-1-3-5-8)23(13)15-12(26)11(25)9(7-24)28-15/h1-5,9,11-12,15,24-26H,6-7H2,(H,19,20)(H3,18,21,22,27)/t9-,11+,12-,15+/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)=97.0012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.384 g/mol  logS: -2.83176  SlogP: -0.8418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668606  Sterimol/B1: 3.39548  Sterimol/B2: 3.78509  Sterimol/B3: 4.8106
  Sterimol/B4: 7.05349  Sterimol/L: 16.101 
 
 Surface and Volume Properties
  Accessible surface: 606.577  Positive charged surface: 415.179  Negative charged surface: 191.398  Volume: 334.5
  Hydrophobic surface: 314.408  Hydrophilic surface: 292.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.