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NCID-ZINC05647446

 MMsINC code: MMs02482636
Type: Neutral
Formula: C18H12N2O
SMILES:   O=C1C=C(Nc2ncccc12)c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H12N2O/c21-17-11-16(20-18-15(17)9-4-10-19-18)14-8-3-6-12-5-1-2-7-13(12)14/h1-11H,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=70.4787 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: 0.0642623  Sterimol/B1: 2.62029  Sterimol/B2: 3.07798  Sterimol/B3: 3.72921
  Sterimol/B4: 7.0028  Sterimol/L: 14.4351 
 
 Surface and Volume Properties
  Accessible surface: 493.782  Positive charged surface: 273.388  Negative charged surface: 210.547  Volume: 263.875
  Hydrophobic surface: 413.26  Hydrophilic surface: 80.522
 
 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.