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ENAMINE-ZINC02649913

 MMsINC code: MMs01274669
Type: Neutral
Formula: C14H22N4O6
SMILES:   O=C1NC(=O)N(CCC)C(N)=C1N(C(=O)CCC(O)=O)CCOC
InChI:   InChI=1/C14H22N4O6/c1-3-6-18-12(15)11(13(22)16-14(18)23)17(7-8-24-2)9(19)4-5-10(20)21/h3-8,15H2,1-2H3,(H,20,21)(H,16,22,23)

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Potential Energy
Epot(MMFF94)=40.0863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.352 g/mol  logS: -0.91661  SlogP: -0.5842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117366  Sterimol/B1: 3.13897  Sterimol/B2: 3.87231  Sterimol/B3: 4.69576
  Sterimol/B4: 6.62012  Sterimol/L: 15.8294 
 
 Surface and Volume Properties
  Accessible surface: 574.922  Positive charged surface: 419.141  Negative charged surface: 155.781  Volume: 306.75
  Hydrophobic surface: 305.369  Hydrophilic surface: 269.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01274670
ENAMINE-ZINC02649913