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ASINEX-ZINC00228758

 MMsINC code: MMs00094819
Type: Neutral
Formula: C17H14N2O
SMILES:   Oc1ccc(cc1)C1Nc2c3c(ccc2)cccc3N1
InChI:   InChI=1/C17H14N2O/c20-13-9-7-12(8-10-13)17-18-14-5-1-3-11-4-2-6-15(19-17)16(11)14/h1-10,17-20H

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Potential Energy
Epot(MMFF94)=74.2469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.312 g/mol  logS: -4.2912  SlogP: 4.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328124  Sterimol/B1: 2.4306  Sterimol/B2: 3.69905  Sterimol/B3: 5.09176
  Sterimol/B4: 7.23095  Sterimol/L: 11.5559 
 
 Surface and Volume Properties
  Accessible surface: 466.141  Positive charged surface: 282.344  Negative charged surface: 174.931  Volume: 255.375
  Hydrophobic surface: 371.589  Hydrophilic surface: 94.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.