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KEYORGANICS-ZINC04002659

 MMsINC code: MMs02115332
Type: Tautomer
Formula: C20H16FN3
SMILES:   Fc1ccc(cc1)Cn1cc(nc1C)-c1nc2c(cc1)cccc2
InChI:   InChI=1/C20H16FN3/c1-14-22-20(13-24(14)12-15-6-9-17(21)10-7-15)19-11-8-16-4-2-3-5-18(16)23-19/h2-11,13H,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.367 g/mol  logS: -4.8908  SlogP: 4.86052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618166  Sterimol/B1: 2.50306  Sterimol/B2: 3.615  Sterimol/B3: 4.13068
  Sterimol/B4: 7.97481  Sterimol/L: 16.572 
 
 Surface and Volume Properties
  Accessible surface: 571.797  Positive charged surface: 312.953  Negative charged surface: 253.309  Volume: 308
  Hydrophobic surface: 517.719  Hydrophilic surface: 54.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02115331
KEYORGANICS-ZINC04002659