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CHEMBRIDGE-ZINC04955834

 MMsINC code: MMs00815116
Type: Neutral
Formula: C11H25N3O3
SMILES:   O1CCN(CC1)CC(O)CN(CC(O)CN)C
InChI:   InChI=1/C11H25N3O3/c1-13(7-10(15)6-12)8-11(16)9-14-2-4-17-5-3-14/h10-11,15-16H,2-9,12H2,1H3/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=90.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.339 g/mol  logS: 1.03592  SlogP: -2.0691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539596  Sterimol/B1: 2.42948  Sterimol/B2: 2.8797  Sterimol/B3: 3.69209
  Sterimol/B4: 5.32853  Sterimol/L: 16.6796 
 
 Surface and Volume Properties
  Accessible surface: 505.376  Positive charged surface: 444.352  Negative charged surface: 61.0243  Volume: 253.25
  Hydrophobic surface: 349.078  Hydrophilic surface: 156.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00815117
CHEMBRIDGE-ZINC04955834