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PUBCHEM-ZINC06090995

 MMsINC code: MMs03536958
Type: Neutral
Formula: C9H10FN3O5
SMILES:   FC1=CN(C(=O)NCCCC(O)=O)C(=O)NC1=O
InChI:   InChI=1/C9H10FN3O5/c10-5-4-13(9(18)12-7(5)16)8(17)11-3-1-2-6(14)15/h4H,1-3H2,(H,11,17)(H,14,15)(H,12,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.69557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.193 g/mol  logS: -1.00436  SlogP: 0.0324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133075  Sterimol/B1: 2.32924  Sterimol/B2: 2.49444  Sterimol/B3: 3.42922
  Sterimol/B4: 5.08903  Sterimol/L: 15.7531 
 
 Surface and Volume Properties
  Accessible surface: 440.33  Positive charged surface: 247.168  Negative charged surface: 193.162  Volume: 201.875
  Hydrophobic surface: 181.441  Hydrophilic surface: 258.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03536959
PUBCHEM-ZINC06090995