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ENAMINE-ZINC03370572

 MMsINC code: MMs01401517
Type: Neutral
Formula: C14H13F3N4O3
SMILES:   FC(F)(F)c1nn(cc1)CC(=O)NNC(=C)c1ccc(O)cc1O
InChI:   InChI=1/C14H13F3N4O3/c1-8(10-3-2-9(22)6-11(10)23)18-19-13(24)7-21-5-4-12(20-21)14(15,16)17/h2-6,18,22-23H,1,7H2,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.277 g/mol  logS: -2.40004  SlogP: 2.1827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.046245  Sterimol/B1: 2.097  Sterimol/B2: 2.86346  Sterimol/B3: 4.00025
  Sterimol/B4: 7.02159  Sterimol/L: 16.9871 
 
 Surface and Volume Properties
  Accessible surface: 573.248  Positive charged surface: 281.327  Negative charged surface: 291.921  Volume: 280
  Hydrophobic surface: 251.628  Hydrophilic surface: 321.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.