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NCID-ZINC01654867

 MMsINC code: MMs02293538
Type: Neutral
Formula: C9H20N3O5P
SMILES:   P(O)(O)(=O)CN1CCN(CCNCC1)CC(O)=O
InChI:   InChI=1/C9H20N3O5P/c13-9(14)7-11-3-1-10-2-4-12(6-5-11)8-18(15,16)17/h10H,1-8H2,(H,13,14)(H2,15,16,17)

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Potential Energy
Epot(MMFF94)=79.5463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.249 g/mol  logS: 1.66608  SlogP: -2.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246427  Sterimol/B1: 2.3734  Sterimol/B2: 3.33814  Sterimol/B3: 5.25401
  Sterimol/B4: 7.5707  Sterimol/L: 11.3488 
 
 Surface and Volume Properties
  Accessible surface: 445.986  Positive charged surface: 342.297  Negative charged surface: 103.689  Volume: 244.125
  Hydrophobic surface: 237.557  Hydrophilic surface: 208.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs02293539
NCID-ZINC01654867