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


PUBCHEM-ZINC06483345

 MMsINC code: MMs03759720
Type: Neutral
Formula: C10H14N3O6P
SMILES:   P(OCC1OC(N2C=CC(=NC2=O)N)C=C1)(OC)(O)=O
InChI:   InChI=1/C10H14N3O6P/c1-17-20(15,16)18-6-7-2-3-9(19-7)13-5-4-8(11)12-10(13)14/h2-5,7,9H,6H2,1H3,(H,15,16)(H2,11,12,14)/t7-,9+/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)=-23.0687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.211 g/mol  logS: -1.11607  SlogP: -0.7328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674774  Sterimol/B1: 2.22152  Sterimol/B2: 2.93121  Sterimol/B3: 3.89458
  Sterimol/B4: 7.08907  Sterimol/L: 15.505 
 
 Surface and Volume Properties
  Accessible surface: 516.74  Positive charged surface: 337.274  Negative charged surface: 179.466  Volume: 246.5
  Hydrophobic surface: 256.264  Hydrophilic surface: 260.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03759721
PUBCHEM-ZINC06483345