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ENAMINE-ZINC01457660

 MMsINC code: MMs01240457
Type: Ionized
Formula: C19H17F2N3O3
SMILES:   FC(F)Oc1ccc(cc1OC)CC(C#N)(C[O-])c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C19H16F2N3O3/c1-26-16-8-12(6-7-15(16)27-18(20)21)9-19(10-22,11-25)17-23-13-4-2-3-5-14(13)24-17/h2-8,18H,9,11H2,1H3,(H,23,24)/q-1/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.359 g/mol  logS: -3.65651  SlogP: 3.44645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435388  Sterimol/B1: 2.21264  Sterimol/B2: 3.13633  Sterimol/B3: 3.97136
  Sterimol/B4: 7.86462  Sterimol/L: 18.1384 
 
 Surface and Volume Properties
  Accessible surface: 598.468  Positive charged surface: 347.049  Negative charged surface: 251.419  Volume: 332.75
  Hydrophobic surface: 386.755  Hydrophilic surface: 211.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 2
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01240455
ENAMINE-ZINC01457660