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IFLAB-ZINC04354516

 MMsINC code: MMs02046025
Type: Neutral
Formula: C18H13ClFN5O
SMILES:   Clc1cc(Nc2ncnc3n(ncc23)-c2ccc(F)cc2)ccc1OC
InChI:   InChI=1/C18H13ClFN5O/c1-26-16-7-4-12(8-15(16)19)24-17-14-9-23-25(18(14)22-10-21-17)13-5-2-11(20)3-6-13/h2-10H,1H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=106.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.787 g/mol  logS: -6.06406  SlogP: 4.3602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227934  Sterimol/B1: 2.64984  Sterimol/B2: 4.20617  Sterimol/B3: 4.22161
  Sterimol/B4: 4.94268  Sterimol/L: 19.8566 
 
 Surface and Volume Properties
  Accessible surface: 597.835  Positive charged surface: 346.889  Negative charged surface: 245.545  Volume: 319.375
  Hydrophobic surface: 517.909  Hydrophilic surface: 79.926
 
 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.