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PUBCHEM-ZINC06036540

 MMsINC code: MMs03506407
Type: Neutral
Formula: C6H15N2O5P
SMILES:   P(OCCNC(=O)C(CN)C)(O)(O)=O
InChI:   InChI=1/C6H15N2O5P/c1-5(4-7)6(9)8-2-3-13-14(10,11)12/h5H,2-4,7H2,1H3,(H,8,9)(H2,10,11,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-65.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.169 g/mol  logS: 0.8768  SlogP: -2.2635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556744  Sterimol/B1: 2.50216  Sterimol/B2: 2.60374  Sterimol/B3: 3.7419
  Sterimol/B4: 5.63154  Sterimol/L: 14.1256 
 
 Surface and Volume Properties
  Accessible surface: 443.258  Positive charged surface: 303.428  Negative charged surface: 139.83  Volume: 192.5
  Hydrophobic surface: 174.956  Hydrophilic surface: 268.302
 
 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


MMs03506408
PUBCHEM-ZINC06036540