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CHEMDIV-ZINC00223058

 MMsINC code: MMs00844041
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)=84.4329 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: 0.252905  Sterimol/B1: 2.74176  Sterimol/B2: 3.12262  Sterimol/B3: 5.409
  Sterimol/B4: 8.59836  Sterimol/L: 13.0347 
 
 Surface and Volume Properties
  Accessible surface: 551.053  Positive charged surface: 325.272  Negative charged surface: 225.781  Volume: 322.125
  Hydrophobic surface: 476.178  Hydrophilic surface: 74.875
 
 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:


MMs00844040
CHEMDIV-ZINC00223058