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PUBCHEM-ZINC05853071

 MMsINC code: MMs03417975
Type: Neutral
Formula: C9H14N3O5P
SMILES:   P(O)(O)(=O)COC(C=C)CN1C=CC(=NC1=O)N
InChI:   InChI=1/C9H14N3O5P/c1-2-7(17-6-18(14,15)16)5-12-4-3-8(10)11-9(12)13/h2-4,7H,1,5-6H2,(H2,10,11,13)(H2,14,15,16)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=3.04316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.201 g/mol  logS: -0.18267  SlogP: -1.0709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183592  Sterimol/B1: 3.16543  Sterimol/B2: 3.6883  Sterimol/B3: 3.83164
  Sterimol/B4: 6.47497  Sterimol/L: 12.9383 
 
 Surface and Volume Properties
  Accessible surface: 442.985  Positive charged surface: 279.656  Negative charged surface: 163.329  Volume: 228.5
  Hydrophobic surface: 176.576  Hydrophilic surface: 266.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.