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ASINEX-ZINC00818122

 MMsINC code: MMs00179669
Type: Neutral
Formula: C18H17N3O
SMILES:   Oc1cc(ccc1)C1n2nc(cc2-c2c(N1)c(ccc2)C)C
InChI:   InChI=1/C18H17N3O/c1-11-5-3-8-15-16-9-12(2)20-21(16)18(19-17(11)15)13-6-4-7-14(22)10-13/h3-10,18-19,22H,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=144.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -3.81595  SlogP: 3.94044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239664  Sterimol/B1: 2.51534  Sterimol/B2: 4.22659  Sterimol/B3: 5.23778
  Sterimol/B4: 8.19842  Sterimol/L: 12.8065 
 
 Surface and Volume Properties
  Accessible surface: 522.796  Positive charged surface: 322.676  Negative charged surface: 200.12  Volume: 285.125
  Hydrophobic surface: 430.258  Hydrophilic surface: 92.538
 
 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.