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PUBCHEM-ZINC06878842

 MMsINC code: MMs03885934
Type: Neutral
Formula: C11H22N6O5
SMILES:   O=C1N(C)C(NC(=O)NCCO)C(NC(=O)NCCO)N1C
InChI:   InChI=1/C11H22N6O5/c1-16-7(14-9(20)12-3-5-18)8(17(2)11(16)22)15-10(21)13-4-6-19/h7-8,18-19H,3-6H2,1-2H3,(H2,12,14,20)(H2,13,15,21)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=-41.6084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.334 g/mol  logS: 1.07485  SlogP: -2.7812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0865826  Sterimol/B1: 2.28389  Sterimol/B2: 3.18161  Sterimol/B3: 5.13415
  Sterimol/B4: 7.79399  Sterimol/L: 16.7373 
 
 Surface and Volume Properties
  Accessible surface: 594.307  Positive charged surface: 491.685  Negative charged surface: 102.621  Volume: 288
  Hydrophobic surface: 340.93  Hydrophilic surface: 253.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.