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NCID-ZINC01758871

 MMsINC code: MMs02366188
Type: Neutral
Formula: C17H14N2O
SMILES:   o1c(ccc1-c1ccccc1)-c1ccc(cc1)C(N)=N
InChI:   InChI=1/C17H14N2O/c18-17(19)14-8-6-13(7-9-14)16-11-10-15(20-16)12-4-2-1-3-5-12/h1-11H,(H3,18,19)

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Potential Energy
Epot(MMFF94)=62.1469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.312 g/mol  logS: -6.22677  SlogP: 3.89767  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.26759e-07  Sterimol/B1: 2.0971  Sterimol/B2: 2.10368  Sterimol/B3: 3.69371
  Sterimol/B4: 5.15418  Sterimol/L: 17.3386 
 
 Surface and Volume Properties
  Accessible surface: 502.354  Positive charged surface: 270.965  Negative charged surface: 231.389  Volume: 263.5
  Hydrophobic surface: 388.696  Hydrophilic surface: 113.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02366189
NCID-ZINC01758871