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PUBCHEM-ZINC03141245

 MMsINC code: MMs03000760
Type: Neutral
Formula: C13H15N3O
SMILES:   Oc1ccccc1-c1nc(cc(n1)N(C)C)C
InChI:   InChI=1/C13H15N3O/c1-9-8-12(16(2)3)15-13(14-9)10-6-4-5-7-11(10)17/h4-8,17H,1-3H3

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Potential Energy
Epot(MMFF94)=51.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -3.16351  SlogP: 2.22362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190543  Sterimol/B1: 2.00521  Sterimol/B2: 2.55714  Sterimol/B3: 2.5764
  Sterimol/B4: 8.14313  Sterimol/L: 13.3332 
 
 Surface and Volume Properties
  Accessible surface: 461.962  Positive charged surface: 333.487  Negative charged surface: 122.882  Volume: 232.75
  Hydrophobic surface: 402.377  Hydrophilic surface: 59.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.