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ASINEX-ZINC00818042

 MMsINC code: MMs00179589
Type: Neutral
Formula: C19H19N3O2
SMILES:   Oc1cc(ccc1O)C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C
InChI:   InChI=1/C19H19N3O2/c1-10-6-11(2)18-14(7-10)15-8-12(3)21-22(15)19(20-18)13-4-5-16(23)17(24)9-13/h4-9,19-20,23-24H,1-3H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=143.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -3.92792  SlogP: 3.95446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756897  Sterimol/B1: 3.72245  Sterimol/B2: 3.96421  Sterimol/B3: 5.58668
  Sterimol/B4: 6.38601  Sterimol/L: 15.59 
 
 Surface and Volume Properties
  Accessible surface: 580.365  Positive charged surface: 364.212  Negative charged surface: 216.153  Volume: 311.375
  Hydrophobic surface: 463.185  Hydrophilic surface: 117.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.