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ASINEX-ZINC04611098

 MMsINC code: MMs00355847
Type: Neutral
Formula: C15H10INO3
SMILES:   Ic1ccc(cc1)C(=O)\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H10INO3/c16-13-7-5-12(6-8-13)15(18)9-4-11-2-1-3-14(10-11)17(19)20/h1-10H/b9-4+

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Potential Energy
Epot(MMFF94)=83.6601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.153 g/mol  logS: -5.74526  SlogP: 4.0955  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.57759e-07  Sterimol/B1: 2.35654  Sterimol/B2: 2.35946  Sterimol/B3: 2.56303
  Sterimol/B4: 6.08978  Sterimol/L: 18.2249 
 
 Surface and Volume Properties
  Accessible surface: 524.244  Positive charged surface: 166.186  Negative charged surface: 358.058  Volume: 271.75
  Hydrophobic surface: 406.607  Hydrophilic surface: 117.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.