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PUBCHEM-ZINC04235055

 MMsINC code: MMs03105439
Type: Tautomer
Formula: C13H17N3O3
SMILES:   O(C)c1cc(cc(OC)c1)C1=NNC(=O)C1CCN
InChI:   InChI=1/C13H17N3O3/c1-18-9-5-8(6-10(7-9)19-2)12-11(3-4-14)13(17)16-15-12/h5-7,11H,3-4,14H2,1-2H3,(H,16,17)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -1.96826  SlogP: 0.5027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478038  Sterimol/B1: 2.71291  Sterimol/B2: 3.63677  Sterimol/B3: 3.66904
  Sterimol/B4: 6.73494  Sterimol/L: 13.574 
 
 Surface and Volume Properties
  Accessible surface: 493.142  Positive charged surface: 370.486  Negative charged surface: 122.656  Volume: 249.625
  Hydrophobic surface: 304.616  Hydrophilic surface: 188.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:


MMs03105438
PUBCHEM-ZINC04235055