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IBS-ZINC02419626

MMsINC code: MMs01857999

Type: Neutral
Formula: C17H13FN4O4
SMILES:   Fc1ccccc1-c1nc(on1)CCC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H13FN4O4/c18-14-7-2-1-6-13(14)17-20-16(26-21-17)9-8-15(23)19-11-4-3-5-12(10-11)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)=92.4322 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: 0.034625  Sterimol/B1: 2.12178  Sterimol/B2: 2.9326  Sterimol/B3: 5.07205
  Sterimol/B4: 5.51848  Sterimol/L: 20.7123 
 
 Surface and Volume Properties
  Accessible surface: 596.855  Positive charged surface: 291.992  Negative charged surface: 304.863  Volume: 302.875
  Hydrophobic surface: 428.369  Hydrophilic surface: 168.486
 
 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.