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


NCID-ZINC05392854

 MMsINC code: MMs02458499
Type: Neutral
Formula: C17H20N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(Nc3ccc(cc3)C)c2nc1)N
InChI:   InChI=1/C17H20N6O4/c1-8-2-4-9(5-3-8)20-14-11-15(22-17(18)21-14)23(7-19-11)16-13(26)12(25)10(6-24)27-16/h2-5,7,10,12-13,16,24-26H,6H2,1H3,(H3,18,20,21,22)/t10-,12+,13-,16+/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)=110.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.385 g/mol  logS: -3.65866  SlogP: 0.16752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037475  Sterimol/B1: 3.22928  Sterimol/B2: 3.55525  Sterimol/B3: 3.90414
  Sterimol/B4: 5.63453  Sterimol/L: 18.2412 
 
 Surface and Volume Properties
  Accessible surface: 618.773  Positive charged surface: 443.231  Negative charged surface: 175.542  Volume: 330.5
  Hydrophobic surface: 340.249  Hydrophilic surface: 278.524
 
 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.