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ACROSORGANICS-ZINC00120199

MMsINC code: MMs00004249

Type: Tautomer
Formula: C9H7F6N
SMILES:   FC(F)(F)c1cc(cc(c1)C(F)(F)F)CN
InChI:   InChI=1/C9H7F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H,4,16H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.15 g/mol  logS: -3.1629  SlogP: 4.0723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102669  Sterimol/B1: 2.4813  Sterimol/B2: 3.03784  Sterimol/B3: 3.64795
  Sterimol/B4: 6.26699  Sterimol/L: 10.0658 
 
 Surface and Volume Properties
  Accessible surface: 386.947  Positive charged surface: 132.248  Negative charged surface: 254.699  Volume: 173.875
  Hydrophobic surface: 107.151  Hydrophilic surface: 279.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00004248
ACROSORGANICS-ZINC00120199