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PUBCHEM-ZINC04673247

MMsINC code: MMs03151856

Type: Neutral
Formula: C12H21N3O3
SMILES:   O=C(NC1CCCCC1)CCC(=O)NCC(=O)N
InChI:   InChI=1/C12H21N3O3/c13-10(16)8-14-11(17)6-7-12(18)15-9-4-2-1-3-5-9/h9H,1-8H2,(H2,13,16)(H,14,17)(H,15,18)

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Potential Energy
Epot(MMFF94)=12.1725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.318 g/mol  logS: -1.44922  SlogP: -0.183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285049  Sterimol/B1: 2.96669  Sterimol/B2: 3.35269  Sterimol/B3: 3.48024
  Sterimol/B4: 3.88714  Sterimol/L: 18.3554 
 
 Surface and Volume Properties
  Accessible surface: 521.778  Positive charged surface: 395.219  Negative charged surface: 126.559  Volume: 248.75
  Hydrophobic surface: 316.501  Hydrophilic surface: 205.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.