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CHEMSTAR-ZINC04544621

 MMsINC code: MMs01116249
Type: Neutral
Formula: C15H10ClF3N2O2
SMILES:   Clc1cc(ccc1O)\C=N\NC(=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C15H10ClF3N2O2/c16-12-6-9(4-5-13(12)22)8-20-21-14(23)10-2-1-3-11(7-10)15(17,18)19/h1-8,22H,(H,21,23)/b20-8+

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Potential Energy
Epot(MMFF94)=96.3823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.704 g/mol  logS: -4.96704  SlogP: 4.1398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00462324  Sterimol/B1: 2.22998  Sterimol/B2: 2.54283  Sterimol/B3: 2.78981
  Sterimol/B4: 7.00411  Sterimol/L: 17.8982 
 
 Surface and Volume Properties
  Accessible surface: 547.307  Positive charged surface: 214.347  Negative charged surface: 332.959  Volume: 275.25
  Hydrophobic surface: 325.236  Hydrophilic surface: 222.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.