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ASINEX-ZINC00818084

 MMsINC code: MMs00179629
Type: Neutral
Formula: C19H19N3O2
SMILES:   Oc1c(cccc1O)C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C
InChI:   InChI=1/C19H19N3O2/c1-10-7-11(2)17-14(8-10)15-9-12(3)21-22(15)19(20-17)13-5-4-6-16(23)18(13)24/h4-9,19-20,23-24H,1-3H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=142.084 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: 0.299513  Sterimol/B1: 2.54782  Sterimol/B2: 3.41217  Sterimol/B3: 5.37896
  Sterimol/B4: 10.0467  Sterimol/L: 12.8344 
 
 Surface and Volume Properties
  Accessible surface: 558.297  Positive charged surface: 345.273  Negative charged surface: 213.024  Volume: 312.25
  Hydrophobic surface: 439.448  Hydrophilic surface: 118.849
 
 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.