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CHEMDIV-ZINC02088330

 MMsINC code: MMs00870561
Type: Neutral
Formula: C21H16Cl3F3N4O2
SMILES:   Clc1c2n(nc1C(=O)Nc1cc(Cl)c(Cl)cc1)C(CC(N2)c1ccc(OC)cc1)C(F)(
F)F
InChI:   InChI=1/C21H16Cl3F3N4O2/c1-33-12-5-2-10(3-6-12)15-9-16(21(25,26)27)31-19(29-15)17(24)18(30-31)20(32)28-11-4-7-13(22)14(23)8-11/h2-8,15-16,29H,9H2,1H3,(H,28,32)/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=157.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.738 g/mol  logS: -7.40031  SlogP: 7.3754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336835  Sterimol/B1: 3.46183  Sterimol/B2: 3.61533  Sterimol/B3: 4.25534
  Sterimol/B4: 7.39616  Sterimol/L: 22.7711 
 
 Surface and Volume Properties
  Accessible surface: 728.159  Positive charged surface: 312.034  Negative charged surface: 416.125  Volume: 405.875
  Hydrophobic surface: 564.29  Hydrophilic surface: 163.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.