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NANOSIN-ZINC04421101

 MMsINC code: MMs02206644
Type: Neutral
Formula: C16H10FN3O4
SMILES:   Fc1ccccc1C=1OC(=O)/C(/N=1)=C\Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H10FN3O4/c17-11-6-2-1-5-10(11)15-19-13(16(21)24-15)9-18-12-7-3-4-8-14(12)20(22)23/h1-9,18H/b13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.271 g/mol  logS: -5.73187  SlogP: 2.9908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00181924  Sterimol/B1: 2.21656  Sterimol/B2: 2.63359  Sterimol/B3: 5.43018
  Sterimol/B4: 5.49139  Sterimol/L: 16.8604 
 
 Surface and Volume Properties
  Accessible surface: 528.325  Positive charged surface: 239.245  Negative charged surface: 289.081  Volume: 274.125
  Hydrophobic surface: 372.251  Hydrophilic surface: 156.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.