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ENAMINE-ZINC03574291

 MMsINC code: MMs01515215
Type: Neutral
Formula: C15H14FN3O2
SMILES:   Fc1cc(C(NNC(=O)c2ccc(N)cc2)=C)c(O)cc1
InChI:   InChI=1/C15H14FN3O2/c1-9(13-8-11(16)4-7-14(13)20)18-19-15(21)10-2-5-12(17)6-3-10/h2-8,18,20H,1,17H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.294 g/mol  logS: -3.21189  SlogP: 2.0188  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0326858  Sterimol/B1: 2.23911  Sterimol/B2: 3.14243  Sterimol/B3: 3.74671
  Sterimol/B4: 5.779  Sterimol/L: 17.3685 
 
 Surface and Volume Properties
  Accessible surface: 523.034  Positive charged surface: 283.407  Negative charged surface: 239.628  Volume: 262.625
  Hydrophobic surface: 330.403  Hydrophilic surface: 192.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.