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PUBCHEM-ZINC06584780

 MMsINC code: MMs03809508
Type: Neutral
Formula: C9H14N3O5P
SMILES:   P(O)(O)(=O)\C=C\C(CN1C=CC(=NC1=O)N)CO
InChI:   InChI=1/C9H14N3O5P/c10-8-1-3-12(9(14)11-8)5-7(6-13)2-4-18(15,16)17/h1-4,7,13H,5-6H2,(H2,10,11,14)(H2,15,16,17)/b4-2+/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-20.2287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.201 g/mol  logS: 0.33519  SlogP: -1.4774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649939  Sterimol/B1: 2.93285  Sterimol/B2: 3.10465  Sterimol/B3: 3.4308
  Sterimol/B4: 4.87244  Sterimol/L: 15.2884 
 
 Surface and Volume Properties
  Accessible surface: 467.401  Positive charged surface: 291.25  Negative charged surface: 176.151  Volume: 228.5
  Hydrophobic surface: 150.879  Hydrophilic surface: 316.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.