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PUBCHEM-ZINC04126501

 MMsINC code: MMs03093109
Type: Neutral
Formula: C12H10N2O2
SMILES:   O=[N+]([O-])c1ccc(N(CC#C)CC#C)cc1
InChI:   InChI=1/C12H10N2O2/c1-3-9-13(10-4-2)11-5-7-12(8-6-11)14(15)16/h1-2,5-8H,9-10H2

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Potential Energy
Epot(MMFF94)=64.3654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.224 g/mol  logS: -3.93982  SlogP: 1.66762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136152  Sterimol/B1: 2.14265  Sterimol/B2: 2.28472  Sterimol/B3: 4.05539
  Sterimol/B4: 8.42919  Sterimol/L: 11.3134 
 
 Surface and Volume Properties
  Accessible surface: 447.868  Positive charged surface: 174.042  Negative charged surface: 273.826  Volume: 211.875
  Hydrophobic surface: 326.984  Hydrophilic surface: 120.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.