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NCID-ZINC01750253

 MMsINC code: MMs02361896
Type: Neutral
Formula: C16H12ClNO2
SMILES:   Clc1cc(ccc1[N+](=O)[O-])\C=C\C=C\c1ccccc1
InChI:   InChI=1/C16H12ClNO2/c17-15-12-14(10-11-16(15)18(19)20)9-5-4-8-13-6-2-1-3-7-13/h1-12H/b8-4+,9-5+

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Potential Energy
Epot(MMFF94)=104.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.73 g/mol  logS: -6.9163  SlogP: 4.9748  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.89025e-07  Sterimol/B1: 2.09975  Sterimol/B2: 2.10006  Sterimol/B3: 3.76653
  Sterimol/B4: 5.17486  Sterimol/L: 18.0795 
 
 Surface and Volume Properties
  Accessible surface: 527.188  Positive charged surface: 202.3  Negative charged surface: 324.887  Volume: 263.75
  Hydrophobic surface: 452.189  Hydrophilic surface: 74.999
 
 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.