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CHEMDIV-ZINC00223054

 MMsINC code: MMs00844039
Type: Tautomer
Formula: C21H17FN4
SMILES:   Fc1ccccc1C1n2c3c(nc2NC(C1)c1cccnc1)cccc3
InChI:   InChI=1/C21H17FN4/c22-16-8-2-1-7-15(16)20-12-18(14-6-5-11-23-13-14)25-21-24-17-9-3-4-10-19(17)26(20)21/h1-11,13,18,20H,12H2,(H,24,25)/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.393 g/mol  logS: -5.02004  SlogP: 4.9077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113682  Sterimol/B1: 2.55458  Sterimol/B2: 3.13037  Sterimol/B3: 5.5739
  Sterimol/B4: 8.53858  Sterimol/L: 15.3158 
 
 Surface and Volume Properties
  Accessible surface: 565.16  Positive charged surface: 336.437  Negative charged surface: 228.723  Volume: 323.875
  Hydrophobic surface: 493.744  Hydrophilic surface: 71.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00844038
CHEMDIV-ZINC00223054