MMsINC Database Search


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MMsINC code: MMs00051235

Type: Neutral
Formula: C₁₂H₉F₄NO

SMILES:

Fc1c2c(nc(cc2OC)C(F)(F)F)ccc1C

InChI:

InChI=1/C12H9F4NO/c1-6-3-4-7-10(11(6)13)8(18-2)5-9(17-7)12(14,15)16/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1327 kcal/mol

Physical Properties
Molecular Weight: 259.202 g/mol	logS: -3.68872	SlogP: 4.02122	Reactive groups: 0

Topological Properties
Globularity: 0.0277338	Sterimol/B1: 2.37603	Sterimol/B2: 2.81255	Sterimol/B3: 4.83953
Sterimol/B4: 5.28165	Sterimol/L: 12.1181

Surface and Volume Properties
Accessible surface: 428.408	Positive charged surface: 220.073	Negative charged surface: 203.024	Volume: 209.125
Hydrophobic surface: 304.48	Hydrophilic surface: 123.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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.