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


NCID-ZINC05492929

 MMsINC code: MMs02466362
Type: Ionized
Formula: C16H18N5O8-3
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(NC(C(C(=O)[O-])(C)C)C(=O)[O-])c
2nc1
InChI:   InChI=1/C16H20N5O8/c1-16(2,15(27)28)10(14(25)26)20-11-7-12(18-4-17-11)21(5-19-7)13-9(24)8(23)6(3-22)29-13/h4-6,8-10,13,22-23H,3H2,1-2H3,(H,25,26)(H,27,28)(H,17,18,20)/q-1/p-2/t6-,8+,9+,10+,13-/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)=124.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.347 g/mol  logS: -1.90782  SlogP: -3.722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580819  Sterimol/B1: 2.40669  Sterimol/B2: 3.8187  Sterimol/B3: 4.87302
  Sterimol/B4: 7.14583  Sterimol/L: 17.282 
 
 Surface and Volume Properties
  Accessible surface: 607.241  Positive charged surface: 357.833  Negative charged surface: 249.407  Volume: 337.5
  Hydrophobic surface: 257.896  Hydrophilic surface: 349.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 5  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02466361
NCID-ZINC05492929