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CHEMDIV-ZINC04786583

 MMsINC code: MMs00953466
Type: Neutral
Formula: C25H20ClFN4O2
SMILES:   Clc1cccc(F)c1C1n2c3c(nc2NC(C)=C1C(=O)Nc1ccccc1OC)cccc3
InChI:   InChI=1/C25H20ClFN4O2/c1-14-21(24(32)29-18-11-4-6-13-20(18)33-2)23(22-15(26)8-7-9-16(22)27)31-19-12-5-3-10-17(19)30-25(31)28-14/h3-13,23H,1-2H3,(H,28,30)(H,29,32)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=125.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.912 g/mol  logS: -7.67793  SlogP: 5.8605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152087  Sterimol/B1: 2.45364  Sterimol/B2: 3.24848  Sterimol/B3: 6.97497
  Sterimol/B4: 8.10524  Sterimol/L: 16.5131 
 
 Surface and Volume Properties
  Accessible surface: 673.352  Positive charged surface: 380.026  Negative charged surface: 293.326  Volume: 411.875
  Hydrophobic surface: 598.469  Hydrophilic surface: 74.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.