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PUBCHEM-ZINC05821315

 MMsINC code: MMs03400357
Type: Neutral
Formula: C9H12FN3O3
SMILES:   FC1=CN(C(=O)NCCCC)C(=O)NC1=O
InChI:   InChI=1/C9H12FN3O3/c1-2-3-4-11-8(15)13-5-6(10)7(14)12-9(13)16/h5H,2-4H2,1H3,(H,11,15)(H,12,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.7289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.211 g/mol  logS: -1.96903  SlogP: 0.9677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01881  Sterimol/B1: 2.36852  Sterimol/B2: 2.45735  Sterimol/B3: 3.711
  Sterimol/B4: 4.80303  Sterimol/L: 14.9924 
 
 Surface and Volume Properties
  Accessible surface: 431.428  Positive charged surface: 258.468  Negative charged surface: 172.961  Volume: 195.75
  Hydrophobic surface: 241.27  Hydrophilic surface: 190.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.