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PUBCHEM-ZINC01541798

 MMsINC code: MMs02814040
Type: Neutral
Formula: C5H10N3O5P
SMILES:   P(O)(O)(=O)N1CCN(CC(O)=O)C1=N
InChI:   InChI=1/C5H10N3O5P/c6-5-7(3-4(9)10)1-2-8(5)14(11,12)13/h6H,1-3H2,(H,9,10)(H2,11,12,13)/b6-5+

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Potential Energy
Epot(MMFF94)=-80.8793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.125 g/mol  logS: 0.81981  SlogP: -2.35413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133516  Sterimol/B1: 2.14038  Sterimol/B2: 2.87261  Sterimol/B3: 3.35301
  Sterimol/B4: 5.34456  Sterimol/L: 11.5937 
 
 Surface and Volume Properties
  Accessible surface: 380.149  Positive charged surface: 243.39  Negative charged surface: 136.759  Volume: 169.375
  Hydrophobic surface: 98.5116  Hydrophilic surface: 281.6374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02814041
PUBCHEM-ZINC01541798