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PUBCHEM-ZINC05844240

 MMsINC code: MMs03412556
Type: Tautomer
Formula: C15H22N5O3+
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1/C(=N\CCC[n+]1cc[nH]c1)/CC
InChI:   InChI=1/C15H21N5O3/c1-4-11(17-6-5-8-20-9-7-16-10-20)12-13(21)18(2)15(23)19(3)14(12)22/h7,9-10,12H,4-6,8H2,1-3H3/p+1/b17-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.373 g/mol  logS: -1.17749  SlogP: 0.4763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121167  Sterimol/B1: 2.25719  Sterimol/B2: 2.29439  Sterimol/B3: 6.31433
  Sterimol/B4: 8.04897  Sterimol/L: 16.684 
 
 Surface and Volume Properties
  Accessible surface: 577.153  Positive charged surface: 480.509  Negative charged surface: 96.6441  Volume: 305
  Hydrophobic surface: 365.679  Hydrophilic surface: 211.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03412555
PUBCHEM-ZINC05844240