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


PUBCHEM-ZINC05543110

 MMsINC code: MMs03302654
Type: Neutral
Formula: C16H16N6O6
SMILES:   O1C(CO)C(O)CC1n1c2N=NN(Cc3ccccc3[N+](=O)[O-])C(=O)c2nc1
InChI:   InChI=1/C16H16N6O6/c23-7-12-11(24)5-13(28-12)20-8-17-14-15(20)18-19-21(16(14)25)6-9-3-1-2-4-10(9)22(26)27/h1-4,8,11-13,23-24H,5-7H2/t11-,12-,13+/m0/s1

Download   format file 
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)=157.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.34 g/mol  logS: -3.24416  SlogP: 1.4486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903338  Sterimol/B1: 2.36284  Sterimol/B2: 4.2714  Sterimol/B3: 5.00927
  Sterimol/B4: 6.12751  Sterimol/L: 16.4103 
 
 Surface and Volume Properties
  Accessible surface: 589.453  Positive charged surface: 343.906  Negative charged surface: 245.547  Volume: 317.875
  Hydrophobic surface: 360.275  Hydrophilic surface: 229.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.