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PUBCHEM-ZINC05513116

MMsINC code: MMs03293050

Type: Neutral
Formula: C13H10FN3O2
SMILES:   Fc1ccc(cc1)\C=N\Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10FN3O2/c14-11-3-1-10(2-4-11)9-15-16-12-5-7-13(8-6-12)17(18)19/h1-9,16H/b15-9+

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Potential Energy
Epot(MMFF94)=76.5563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.24 g/mol  logS: -4.09212  SlogP: 3.1799  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.00908e-07  Sterimol/B1: 2.09898  Sterimol/B2: 2.10083  Sterimol/B3: 3.00802
  Sterimol/B4: 5.33711  Sterimol/L: 16.3839 
 
 Surface and Volume Properties
  Accessible surface: 475.776  Positive charged surface: 213.118  Negative charged surface: 262.658  Volume: 231.625
  Hydrophobic surface: 350.343  Hydrophilic surface: 125.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.