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NCID-ZINC05541468

 MMsINC code: MMs02472032
Type: Neutral
Formula: C18H12N2O
SMILES:   O=C1C=C(Nc2ncccc12)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H12N2O/c21-17-11-16(20-18-15(17)6-3-9-19-18)14-8-7-12-4-1-2-5-13(12)10-14/h1-11H,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=74.8775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.307 g/mol  logS: -4.90536  SlogP: 3.8841  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.57296e-07  Sterimol/B1: 2.09822  Sterimol/B2: 2.09826  Sterimol/B3: 4.21137
  Sterimol/B4: 4.89421  Sterimol/L: 16.4811 
 
 Surface and Volume Properties
  Accessible surface: 491.719  Positive charged surface: 262.302  Negative charged surface: 218.345  Volume: 259.625
  Hydrophobic surface: 413.328  Hydrophilic surface: 78.391
 
 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.