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PUBCHEM-ZINC06471789

 MMsINC code: MMs03752416
Type: Neutral
Formula: C17H13FN4O4
SMILES:   Fc1ccc(cc1)-c1nc(on1)CCC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H13FN4O4/c18-12-6-4-11(5-7-12)17-20-16(26-21-17)9-8-15(23)19-13-2-1-3-14(10-13)22(24)25/h1-7,10H,8-9H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.313 g/mol  logS: -6.18232  SlogP: 3.35517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344768  Sterimol/B1: 2.43563  Sterimol/B2: 3.33306  Sterimol/B3: 3.8775
  Sterimol/B4: 5.68513  Sterimol/L: 20.9577 
 
 Surface and Volume Properties
  Accessible surface: 609.911  Positive charged surface: 292.046  Negative charged surface: 317.865  Volume: 302.5
  Hydrophobic surface: 436.234  Hydrophilic surface: 173.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.