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ASINEX-ZINC00866820

 MMsINC code: MMs00199963
Type: Neutral
Formula: C19H15Cl2F3N4O2
SMILES:   Clc1cc(ccc1Cl)C1Nc2n(nc(c2)C(=O)NCc2occc2)C(C1)C(F)(F)F
InChI:   InChI=1/C19H15Cl2F3N4O2/c20-12-4-3-10(6-13(12)21)14-7-16(19(22,23)24)28-17(26-14)8-15(27-28)18(29)25-9-11-2-1-5-30-11/h1-6,8,14,16,26H,7,9H2,(H,25,29)/t14-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=88.6286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.255 g/mol  logS: -6.31125  SlogP: 6.2505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131363  Sterimol/B1: 3.25048  Sterimol/B2: 4.87599  Sterimol/B3: 6.19221
  Sterimol/B4: 6.37549  Sterimol/L: 17.0777 
 
 Surface and Volume Properties
  Accessible surface: 662.075  Positive charged surface: 270.734  Negative charged surface: 391.341  Volume: 363.5
  Hydrophobic surface: 467.457  Hydrophilic surface: 194.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.