MMsINC Database Search


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MMsINC code: MMs02555345

Type: Neutral
Formula: C₁₇H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)\C(=C\c2ccccc2O)\C#N)ccc1

InChI:

InChI=1/C17H11F3N2O2/c18-17(19,20)13-5-3-6-14(9-13)22-16(24)12(10-21)8-11-4-1-2-7-15(11)23/h1-9,23H,(H,22,24)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6255 kcal/mol

Physical Properties
Molecular Weight: 332.281 g/mol	logS: -4.94225	SlogP: 4.26818	Reactive groups: 0

Topological Properties
Globularity: 0.0160979	Sterimol/B1: 2.54596	Sterimol/B2: 2.71244	Sterimol/B3: 3.74114
Sterimol/B4: 6.10948	Sterimol/L: 17.3941

Surface and Volume Properties
Accessible surface: 547.135	Positive charged surface: 237.127	Negative charged surface: 310.007	Volume: 282.25
Hydrophobic surface: 306.885	Hydrophilic surface: 240.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.