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ENAMINE-ZINC05256378

 MMsINC code: MMs01602275
Type: Neutral
Formula: C19H16FN3O
SMILES:   Fc1ccc(cc1)\C=C\C(=O)Nc1n(ncc1)Cc1ccccc1
InChI:   InChI=1/C19H16FN3O/c20-17-9-6-15(7-10-17)8-11-19(24)22-18-12-13-21-23(18)14-16-4-2-1-3-5-16/h1-13H,14H2,(H,22,24)/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.355 g/mol  logS: -4.56488  SlogP: 3.9888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470295  Sterimol/B1: 2.1651  Sterimol/B2: 2.27078  Sterimol/B3: 4.81574
  Sterimol/B4: 8.62085  Sterimol/L: 17.0423 
 
 Surface and Volume Properties
  Accessible surface: 585.439  Positive charged surface: 312.63  Negative charged surface: 272.808  Volume: 310.375
  Hydrophobic surface: 529.128  Hydrophilic surface: 56.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.