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PUBCHEM-ZINC05705635

 MMsINC code: MMs03354577
Type: Neutral
Formula: C17H20N5O3+
SMILES:   O=C1N(CCCO)C(=O)N(c2[nH]c3[n+](c12)CCN3c1ccccc1)C
InChI:   InChI=1/C17H19N5O3/c1-19-14-13(15(24)22(17(19)25)8-5-11-23)21-10-9-20(16(21)18-14)12-6-3-2-4-7-12/h2-4,6-7,23H,5,8-11H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=58.0575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.379 g/mol  logS: -3.16502  SlogP: 1.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271733  Sterimol/B1: 2.01169  Sterimol/B2: 2.70222  Sterimol/B3: 3.62745
  Sterimol/B4: 7.88857  Sterimol/L: 18.2467 
 
 Surface and Volume Properties
  Accessible surface: 578.92  Positive charged surface: 427.919  Negative charged surface: 151.002  Volume: 317
  Hydrophobic surface: 419.544  Hydrophilic surface: 159.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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.