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PUBCHEM-ZINC05426320

 MMsINC code: MMs03266985
Type: Neutral
Formula: C11H10N2O
SMILES:   O=C(\C=C\c1[nH]ccc1)c1[nH]ccc1
InChI:   InChI=1/C11H10N2O/c14-11(10-4-2-8-13-10)6-5-9-3-1-7-12-9/h1-8,12-13H/b6-5+

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Potential Energy
Epot(MMFF94)=28.9209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.214 g/mol  logS: -1.15579  SlogP: 2.2389  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.62487e-07  Sterimol/B1: 2.09801  Sterimol/B2: 2.09823  Sterimol/B3: 3.64188
  Sterimol/B4: 4.19823  Sterimol/L: 14.38 
 
 Surface and Volume Properties
  Accessible surface: 400.84  Positive charged surface: 191.834  Negative charged surface: 209.006  Volume: 185.125
  Hydrophobic surface: 269.572  Hydrophilic surface: 131.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.