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PUBCHEM-ZINC00348876

 MMsINC code: MMs02660895
Type: Neutral
Formula: C12H10N2O
SMILES:   o1c(ccc1C)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C12H10N2O/c1-8-6-7-11(15-8)12-13-9-4-2-3-5-10(9)14-12/h2-7H,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=26.0104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.225 g/mol  logS: -4.37108  SlogP: 3.13132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00502039  Sterimol/B1: 2.09954  Sterimol/B2: 2.51212  Sterimol/B3: 3.07024
  Sterimol/B4: 4.96006  Sterimol/L: 14.1084 
 
 Surface and Volume Properties
  Accessible surface: 418.284  Positive charged surface: 240.596  Negative charged surface: 177.688  Volume: 194.625
  Hydrophobic surface: 368.023  Hydrophilic surface: 50.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.