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PUBCHEM-ZINC01019522

 MMsINC code: MMs02758573
Type: Neutral
Formula: C16H12N2O
SMILES:   O1Cc2c([nH]nc2-c2ccccc2)-c2c1cccc2
InChI:   InChI=1/C16H12N2O/c1-2-6-11(7-3-1)15-13-10-19-14-9-5-4-8-12(14)16(13)18-17-15/h1-9H,10H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=80.8565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.285 g/mol  logS: -4.78406  SlogP: 3.9025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018027  Sterimol/B1: 2.70121  Sterimol/B2: 2.80501  Sterimol/B3: 3.61314
  Sterimol/B4: 4.79838  Sterimol/L: 15.0324 
 
 Surface and Volume Properties
  Accessible surface: 457.666  Positive charged surface: 257.974  Negative charged surface: 199.692  Volume: 240.5
  Hydrophobic surface: 373.953  Hydrophilic surface: 83.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.