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PUBCHEM-ZINC03808624

 MMsINC code: MMs03076871
Type: Neutral
Formula: C8H12N3O5P
SMILES:   P1(OCC(OC1)CN1C=CC(=NC1=O)N)(O)=O
InChI:   InChI=1/C8H12N3O5P/c9-7-1-2-11(8(12)10-7)3-6-4-16-17(13,14)5-15-6/h1-2,6H,3-5H2,(H,13,14)(H2,9,10,12)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.174 g/mol  logS: -0.18046  SlogP: -1.219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108095  Sterimol/B1: 2.58028  Sterimol/B2: 3.36651  Sterimol/B3: 4.40191
  Sterimol/B4: 4.67154  Sterimol/L: 13.4203 
 
 Surface and Volume Properties
  Accessible surface: 430.957  Positive charged surface: 277.574  Negative charged surface: 153.382  Volume: 208.25
  Hydrophobic surface: 191.794  Hydrophilic surface: 239.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.