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


NCID-ZINC04964011

 MMsINC code: MMs02420672
Type: Neutral
Formula: C7H10N4O6
SMILES:   O1C(CO)C(O)C(O)C1n1nc([N+](=O)[O-])nc1
InChI:   InChI=1/C7H10N4O6/c12-1-3-4(13)5(14)6(17-3)10-2-8-7(9-10)11(15)16/h2-6,12-14H,1H2/t3-,4+,5-,6-/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)=118.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.179 g/mol  logS: -0.83395  SlogP: -2.1067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864035  Sterimol/B1: 2.29568  Sterimol/B2: 3.24731  Sterimol/B3: 3.48411
  Sterimol/B4: 6.28506  Sterimol/L: 13.1566 
 
 Surface and Volume Properties
  Accessible surface: 425.404  Positive charged surface: 261.414  Negative charged surface: 163.99  Volume: 190.75
  Hydrophobic surface: 145.522  Hydrophilic surface: 279.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02420673
NCID-ZINC04964011