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


PUBCHEM-ZINC04879884

 MMsINC code: MMs03181453
Type: Neutral
Formula: C8H12N4O6
SMILES:   O1C(CO)C(O)C(O)C1n1cnc([N+](=O)[O-])c1N
InChI:   InChI=1/C8H12N4O6/c9-6-7(12(16)17)10-2-11(6)8-5(15)4(14)3(1-13)18-8/h2-5,8,13-15H,1,9H2/t3-,4+,5+,8-/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)=120.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.206 g/mol  logS: -0.58133  SlogP: -1.9195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123283  Sterimol/B1: 2.097  Sterimol/B2: 3.10505  Sterimol/B3: 3.71145
  Sterimol/B4: 5.34176  Sterimol/L: 13.0898 
 
 Surface and Volume Properties
  Accessible surface: 428.738  Positive charged surface: 274.434  Negative charged surface: 154.303  Volume: 202.25
  Hydrophobic surface: 144.765  Hydrophilic surface: 283.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03181454
PUBCHEM-ZINC04879884