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ASINEX-ZINC00818139

 MMsINC code: MMs00179686
Type: Neutral
Formula: C19H19N3O
SMILES:   Oc1ccc(cc1C1n2nc(cc2-c2c(N1)c(ccc2)C)C)C
InChI:   InChI=1/C19H19N3O/c1-11-7-8-17(23)15(9-11)19-20-18-12(2)5-4-6-14(18)16-10-13(3)21-22(16)19/h4-10,19-20,23H,1-3H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=138.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.381 g/mol  logS: -4.28987  SlogP: 4.24886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170233  Sterimol/B1: 2.27049  Sterimol/B2: 3.54398  Sterimol/B3: 6.70908
  Sterimol/B4: 8.72165  Sterimol/L: 14.1216 
 
 Surface and Volume Properties
  Accessible surface: 560.309  Positive charged surface: 340.538  Negative charged surface: 219.771  Volume: 302.875
  Hydrophobic surface: 500.863  Hydrophilic surface: 59.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.