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PUBCHEM-ZINC04564859

 MMsINC code: MMs03134730
Type: Neutral
Formula: C14H12FN5O4
SMILES:   Fc1ccc(Nc2cc(NCCO)c([N+](=O)[O-])c3nonc23)cc1
InChI:   InChI=1/C14H12FN5O4/c15-8-1-3-9(4-2-8)17-10-7-11(16-5-6-21)14(20(22)23)13-12(10)18-24-19-13/h1-4,7,16-17,21H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.279 g/mol  logS: -4.13898  SlogP: 2.4179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676472  Sterimol/B1: 2.20221  Sterimol/B2: 3.8741  Sterimol/B3: 5.53301
  Sterimol/B4: 6.6481  Sterimol/L: 13.2685 
 
 Surface and Volume Properties
  Accessible surface: 520.579  Positive charged surface: 275.495  Negative charged surface: 245.085  Volume: 270.75
  Hydrophobic surface: 272.248  Hydrophilic surface: 248.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.