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PUBCHEM-ZINC06132706

 MMsINC code: MMs03553061
Type: Neutral
Formula: C15H16FN3O4
SMILES:   Fc1ccc(cc1)CN1C(O)=C(\C=N\CCCO)C(=O)NC1=O
InChI:   InChI=1/C15H16FN3O4/c16-11-4-2-10(3-5-11)9-19-14(22)12(8-17-6-1-7-20)13(21)18-15(19)23/h2-5,8,20,22H,1,6-7,9H2,(H,18,21,23)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.308 g/mol  logS: -2.46937  SlogP: 1.3667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543195  Sterimol/B1: 3.29221  Sterimol/B2: 3.95745  Sterimol/B3: 4.3949
  Sterimol/B4: 5.29293  Sterimol/L: 17.4534 
 
 Surface and Volume Properties
  Accessible surface: 552.205  Positive charged surface: 369.227  Negative charged surface: 182.978  Volume: 281.875
  Hydrophobic surface: 345.162  Hydrophilic surface: 207.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.