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NANOSIN-ZINC01512734

 MMsINC code: MMs02197485
Type: Neutral
Formula: C24H15FN2O4
SMILES:   Fc1ccc(N2C(=O)C3C(C4c5c(cccc5)C3([N+](=O)[O-])c3c4cccc3)C2=O
)cc1
InChI:   InChI=1/C24H15FN2O4/c25-13-9-11-14(12-10-13)26-22(28)20-19-15-5-1-3-7-17(15)24(27(30)31,21(20)23(26)29)18-8-4-2-6-16(18)19/h1-12,19-21H/t19-,20-,21-,24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.392 g/mol  logS: -6.30241  SlogP: 3.9222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236181  Sterimol/B1: 2.54907  Sterimol/B2: 3.0919  Sterimol/B3: 6.37568
  Sterimol/B4: 8.66657  Sterimol/L: 15.2207 
 
 Surface and Volume Properties
  Accessible surface: 591.64  Positive charged surface: 267.675  Negative charged surface: 323.965  Volume: 352.125
  Hydrophobic surface: 488.72  Hydrophilic surface: 102.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.