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PUBCHEM-ZINC03115743

 MMsINC code: MMs02995838
Type: Neutral
Formula: C6H15N2O3P
SMILES:   P(O)(=O)(CN1CCOCC1)CN
InChI:   InChI=1/C6H15N2O3P/c7-5-12(9,10)6-8-1-3-11-4-2-8/h1-7H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.171 g/mol  logS: 1.69663  SlogP: -1.6075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983777  Sterimol/B1: 2.43931  Sterimol/B2: 2.84775  Sterimol/B3: 3.83523
  Sterimol/B4: 5.16903  Sterimol/L: 12.1574 
 
 Surface and Volume Properties
  Accessible surface: 382.935  Positive charged surface: 308.173  Negative charged surface: 74.7628  Volume: 175.125
  Hydrophobic surface: 237.097  Hydrophilic surface: 145.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.