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IFLAB-ZINC04479116

 MMsINC code: MMs02052595
Type: Neutral
Formula: C19H13ClFN5O2
SMILES:   Clc1cc(-n2ncc3c2N=CN(CC(=O)Nc2ccc(F)cc2)C3=O)ccc1
InChI:   InChI=1/C19H13ClFN5O2/c20-12-2-1-3-15(8-12)26-18-16(9-23-26)19(28)25(11-22-18)10-17(27)24-14-6-4-13(21)5-7-14/h1-9,11H,10H2,(H,24,27)

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Potential Energy
Epot(MMFF94)=95.3638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.797 g/mol  logS: -5.47261  SlogP: 3.4191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799564  Sterimol/B1: 3.30119  Sterimol/B2: 3.69392  Sterimol/B3: 5.95592
  Sterimol/B4: 5.99411  Sterimol/L: 18.5004 
 
 Surface and Volume Properties
  Accessible surface: 634.653  Positive charged surface: 316.957  Negative charged surface: 317.695  Volume: 338.625
  Hydrophobic surface: 517.09  Hydrophilic surface: 117.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.