MMsINC Database Search


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MMsINC code: MMs00051232

Type: Neutral
Formula: C₁₁H₇F₄NO

SMILES:

Fc1cc(nc2c1cccc2OC)C(F)(F)F

InChI:

InChI=1/C11H7F4NO/c1-17-8-4-2-3-6-7(12)5-9(11(13,14)15)16-10(6)8/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3979 kcal/mol

Physical Properties
Molecular Weight: 245.175 g/mol	logS: -3.52825	SlogP: 3.7128	Reactive groups: 0

Topological Properties
Globularity: 0.025508	Sterimol/B1: 2.56437	Sterimol/B2: 2.57211	Sterimol/B3: 2.69539
Sterimol/B4: 6.82242	Sterimol/L: 10.7313

Surface and Volume Properties
Accessible surface: 405.389	Positive charged surface: 191.994	Negative charged surface: 207.431	Volume: 190.375
Hydrophobic surface: 276.74	Hydrophilic surface: 128.649

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.