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IFLAB-ZINC00121464

 MMsINC code: MMs01974348
Type: Neutral
Formula: C19H14N2O
SMILES:   Oc1ccc(cc1)-c1nc(c2n1C=CC=C2)-c1ccccc1
InChI:   InChI=1/C19H14N2O/c22-16-11-9-15(10-12-16)19-20-18(14-6-2-1-3-7-14)17-8-4-5-13-21(17)19/h1-13,22H

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Potential Energy
Epot(MMFF94)=84.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.334 g/mol  logS: -5.65571  SlogP: 4.4202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305218  Sterimol/B1: 2.7483  Sterimol/B2: 2.94316  Sterimol/B3: 3.06665
  Sterimol/B4: 7.80542  Sterimol/L: 15.7537 
 
 Surface and Volume Properties
  Accessible surface: 524.396  Positive charged surface: 282.859  Negative charged surface: 241.537  Volume: 282.875
  Hydrophobic surface: 467.324  Hydrophilic surface: 57.072
 
 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.