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PUBCHEM-ZINC05393108

 MMsINC code: MMs03256147
Type: Tautomer
Formula: C14H18N2O
SMILES:   O=C1CC(C\C(=N/Cc2cccnc2)\C1)(C)C
InChI:   InChI=1/C14H18N2O/c1-14(2)7-12(6-13(17)8-14)16-10-11-4-3-5-15-9-11/h3-5,9H,6-8,10H2,1-2H3/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -1.88458  SlogP: 3.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131666  Sterimol/B1: 2.03766  Sterimol/B2: 3.97232  Sterimol/B3: 4.71433
  Sterimol/B4: 5.07584  Sterimol/L: 13.1934 
 
 Surface and Volume Properties
  Accessible surface: 454.126  Positive charged surface: 309.115  Negative charged surface: 145.012  Volume: 237.5
  Hydrophobic surface: 348.325  Hydrophilic surface: 105.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03256146
PUBCHEM-ZINC05393108