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CHEMDIV-ZINC00076536

 MMsINC code: MMs00830949
Type: Tautomer
Formula: C21H18FN3
SMILES:   Fc1cc(ccc1)C(Nc1ncccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C21H18FN3/c1-14-20(17-9-2-3-10-18(17)24-14)21(15-7-6-8-16(22)13-15)25-19-11-4-5-12-23-19/h2-13,21,24H,1H3,(H,23,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.394 g/mol  logS: -4.66853  SlogP: 5.30742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392734  Sterimol/B1: 2.38625  Sterimol/B2: 4.92363  Sterimol/B3: 6.37698
  Sterimol/B4: 8.65788  Sterimol/L: 14.3217 
 
 Surface and Volume Properties
  Accessible surface: 570.471  Positive charged surface: 318.597  Negative charged surface: 248.655  Volume: 325.375
  Hydrophobic surface: 514.722  Hydrophilic surface: 55.749
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00830948
CHEMDIV-ZINC00076536