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PUBCHEM-ZINC05573350

 MMsINC code: MMs03310841
Type: Neutral
Formula: C9H16N3O3PS
SMILES:   S=P(Oc1nc(nc(c1)C)N(CC)CC)(O)O
InChI:   InChI=1/C9H16N3O3PS/c1-4-12(5-2)9-10-7(3)6-8(11-9)15-16(13,14)17/h6H,4-5H2,1-3H3,(H2,13,14,17)

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Potential Energy
Epot(MMFF94)=-48.4199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.285 g/mol  logS: -2.84202  SlogP: 1.21912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166007  Sterimol/B1: 2.15328  Sterimol/B2: 2.57166  Sterimol/B3: 5.31739
  Sterimol/B4: 7.98249  Sterimol/L: 12.3779 
 
 Surface and Volume Properties
  Accessible surface: 488.229  Positive charged surface: 301.778  Negative charged surface: 186.451  Volume: 244.125
  Hydrophobic surface: 249.931  Hydrophilic surface: 238.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.