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PUBCHEM-ZINC05664411

 MMsINC code: MMs03339644
Type: Ionized
Formula: C17H24N5O5+
SMILES:   O(CC(OC(=O)C)C[NH+]1CCCCC1)c1cc2[N+]([O-])=NC(=N)N(O)c2cc1
InChI:   InChI=1/C17H23N5O5/c1-12(23)27-14(10-20-7-3-2-4-8-20)11-26-13-5-6-15-16(9-13)22(25)19-17(18)21(15)24/h5-6,9,14,18,24H,2-4,7-8,10-11H2,1H3/p+1/b18-17+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=42.8176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.409 g/mol  logS: -3.29171  SlogP: 0.80387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481256  Sterimol/B1: 2.29985  Sterimol/B2: 2.49743  Sterimol/B3: 5.51879
  Sterimol/B4: 7.23215  Sterimol/L: 19.518 
 
 Surface and Volume Properties
  Accessible surface: 635.209  Positive charged surface: 406.626  Negative charged surface: 228.583  Volume: 346.875
  Hydrophobic surface: 428.287  Hydrophilic surface: 206.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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MMs03339643
PUBCHEM-ZINC05664411