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PUBCHEM-ZINC02800729

 MMsINC code: MMs02930443
Type: Neutral
Formula: C14H17N3O3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)Nc1cnn(C)c1C
InChI:   InChI=1/C14H17N3O3/c1-9-13(8-15-17(9)2)16-14(18)10-5-11(19-3)7-12(6-10)20-4/h5-8H,1-4H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=75.9002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -2.09907  SlogP: 2.35722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00992841  Sterimol/B1: 2.38127  Sterimol/B2: 2.51191  Sterimol/B3: 3.53504
  Sterimol/B4: 6.02598  Sterimol/L: 16.2848 
 
 Surface and Volume Properties
  Accessible surface: 518.933  Positive charged surface: 397.586  Negative charged surface: 121.347  Volume: 263.875
  Hydrophobic surface: 441.632  Hydrophilic surface: 77.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.