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CHEMDIV-ZINC02474962

 MMsINC code: MMs00879716
Type: Tautomer
Formula: C20H16FN3
SMILES:   Fc1ccc(cc1)C(Nc1ncccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H16FN3/c21-15-10-8-14(9-11-15)20(24-19-7-3-4-12-22-19)17-13-23-18-6-2-1-5-16(17)18/h1-13,20,23H,(H,22,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.367 g/mol  logS: -4.35514  SlogP: 4.999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226647  Sterimol/B1: 2.4209  Sterimol/B2: 3.97607  Sterimol/B3: 6.14901
  Sterimol/B4: 6.78021  Sterimol/L: 15.0482 
 
 Surface and Volume Properties
  Accessible surface: 553.84  Positive charged surface: 302.97  Negative charged surface: 246.151  Volume: 306.375
  Hydrophobic surface: 479.174  Hydrophilic surface: 74.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00879715
CHEMDIV-ZINC02474962