MMsINC Database Search


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MMsINC code: MMs02115631

Type: Neutral
Formula: C₁₄H₉F₃N₂O₂

SMILES:

FC(F)(F)C=1C=C(NC(=O)C=1C#N)c1cc(OC)ccc1

InChI:

InChI=1/C14H9F3N2O2/c1-21-9-4-2-3-8(5-9)12-6-11(14(15,16)17)10(7-18)13(20)19-12/h2-6H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0183 kcal/mol

Physical Properties
Molecular Weight: 294.232 g/mol	logS: -4.28696	SlogP: 2.96828	Reactive groups: 0

Topological Properties
Globularity: 0.0111607	Sterimol/B1: 2.63684	Sterimol/B2: 2.64027	Sterimol/B3: 4.08813
Sterimol/B4: 5.28552	Sterimol/L: 15.3039

Surface and Volume Properties
Accessible surface: 476.975	Positive charged surface: 223.38	Negative charged surface: 253.596	Volume: 240.75
Hydrophobic surface: 247.885	Hydrophilic surface: 229.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.