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PUBCHEM-ZINC00355639

MMsINC code: MMs02661713

Type: Neutral
Formula: C12H9F4N3O
SMILES:   Fc1ccc(cc1NC(=O)c1n(ncc1)C)C(F)(F)F
InChI:   InChI=1/C12H9F4N3O/c1-19-10(4-5-17-19)11(20)18-9-6-7(12(14,15)16)2-3-8(9)13/h2-6H,1H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.216 g/mol  logS: -3.18937  SlogP: 3.501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230021  Sterimol/B1: 2.00701  Sterimol/B2: 2.15839  Sterimol/B3: 2.98743
  Sterimol/B4: 6.83222  Sterimol/L: 13.3589 
 
 Surface and Volume Properties
  Accessible surface: 464.994  Positive charged surface: 232.434  Negative charged surface: 232.56  Volume: 226.875
  Hydrophobic surface: 306.268  Hydrophilic surface: 158.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.