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ENAMINE-ZINC02167225

 MMsINC code: MMs01248301
Type: Neutral
Formula: C14H8FN5O5
SMILES:   Fc1ccc(NC(=O)n2ncc3c2cc([N+](=O)[O-])cc3)cc1[N+](=O)[O-]
InChI:   InChI=1/C14H8FN5O5/c15-11-4-2-9(5-13(11)20(24)25)17-14(21)18-12-6-10(19(22)23)3-1-8(12)7-16-18/h1-7H,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.246 g/mol  logS: -5.48944  SlogP: 3.072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202114  Sterimol/B1: 2.11601  Sterimol/B2: 3.89741  Sterimol/B3: 4.14744
  Sterimol/B4: 6.20548  Sterimol/L: 16.546 
 
 Surface and Volume Properties
  Accessible surface: 521.981  Positive charged surface: 210.766  Negative charged surface: 305.777  Volume: 266.875
  Hydrophobic surface: 309.678  Hydrophilic surface: 212.303
 
 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.