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


NCID-ZINC01859957

 MMsINC code: MMs02373296
Type: Neutral
Formula: C7H13N3O6P2
SMILES:   P(O)(O)(=O)C(P(O)(O)=O)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C7H13N3O6P2/c1-4-3-5(2)9-6(8-4)10-7(17(11,12)13)18(14,15)16/h3,7H,1-2H3,(H,8,9,10)(H2,11,12,13)(H2,14,15,16)

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)=-49.3179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.144 g/mol  logS: 0.58983  SlogP: -1.99606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122402  Sterimol/B1: 2.10161  Sterimol/B2: 2.89399  Sterimol/B3: 5.15618
  Sterimol/B4: 6.79953  Sterimol/L: 13.053 
 
 Surface and Volume Properties
  Accessible surface: 466.951  Positive charged surface: 264.724  Negative charged surface: 202.227  Volume: 228.25
  Hydrophobic surface: 212.287  Hydrophilic surface: 254.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.