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PUBCHEM-ZINC01847298

 MMsINC code: MMs02824533
Type: Ionized
Formula: C10H17N2O+
SMILES:   OC(C[NH+](C)C)c1cc(N)ccc1
InChI:   InChI=1/C10H16N2O/c1-12(2)7-10(13)8-4-3-5-9(11)6-8/h3-6,10,13H,7,11H2,1-2H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.259 g/mol  logS: -0.75028  SlogP: -0.4578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798047  Sterimol/B1: 2.52147  Sterimol/B2: 3.38292  Sterimol/B3: 4.42452
  Sterimol/B4: 4.7448  Sterimol/L: 12.683 
 
 Surface and Volume Properties
  Accessible surface: 415.037  Positive charged surface: 334.564  Negative charged surface: 80.4728  Volume: 199
  Hydrophobic surface: 266.973  Hydrophilic surface: 148.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02824532
PUBCHEM-ZINC01847298