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ASINEX-ZINC02360290

 MMsINC code: MMs00270157
Type: Neutral
Formula: C16H15N3O4
SMILES:   o1nc(nc1-c1ccncc1)-c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C16H15N3O4/c1-20-12-8-11(9-13(21-2)14(12)22-3)15-18-16(23-19-15)10-4-6-17-7-5-10/h4-9H,1-3H3

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Potential Energy
Epot(MMFF94)=109.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.313 g/mol  logS: -4.93057  SlogP: 2.8244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161569  Sterimol/B1: 2.13796  Sterimol/B2: 2.45936  Sterimol/B3: 3.10237
  Sterimol/B4: 9.39142  Sterimol/L: 16.7817 
 
 Surface and Volume Properties
  Accessible surface: 569.501  Positive charged surface: 438.724  Negative charged surface: 130.777  Volume: 286.75
  Hydrophobic surface: 481.597  Hydrophilic surface: 87.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.