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NCID-ZINC01735894

 MMsINC code: MMs02357648
Type: Neutral
Formula: C19H13NO
SMILES:   Oc1ccc2c(cccc2)c1\C=C/1\c2c(N=C\1)cccc2
InChI:   InChI=1/C19H13NO/c21-19-10-9-13-5-1-2-6-15(13)17(19)11-14-12-20-18-8-4-3-7-16(14)18/h1-12,21H/b14-11+

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Potential Energy
Epot(MMFF94)=107.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.319 g/mol  logS: -5.46336  SlogP: 4.8019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510997  Sterimol/B1: 2.72063  Sterimol/B2: 3.18332  Sterimol/B3: 3.64966
  Sterimol/B4: 6.82165  Sterimol/L: 15.0335 
 
 Surface and Volume Properties
  Accessible surface: 498.709  Positive charged surface: 275.379  Negative charged surface: 212.259  Volume: 269.625
  Hydrophobic surface: 426.97  Hydrophilic surface: 71.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.