MMsINC Database Search


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MMsINC code: MMs00683869

Type: Neutral
Formula: C₂₀H₁₅F₂N₃O₂

SMILES:

Fc1ccccc1C(\C(=C(/O)\C)\C(=O)Nc1ccc(F)cc1)C(C#N)C#N

InChI:

InChI=1/C20H15F2N3O2/c1-12(26)18(20(27)25-15-8-6-14(21)7-9-15)19(13(10-23)11-24)16-4-2-3-5-17(16)22/h2-9,13,19,26H,1H3,(H,25,27)/b18-12-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3078 kcal/mol

Physical Properties
Molecular Weight: 367.355 g/mol	logS: -4.58893	SlogP: 4.18247	Reactive groups: 0

Topological Properties
Globularity: 0.269214	Sterimol/B1: 2.47015	Sterimol/B2: 2.48146	Sterimol/B3: 6.36967
Sterimol/B4: 8.4802	Sterimol/L: 13.3661

Surface and Volume Properties
Accessible surface: 564.331	Positive charged surface: 247.445	Negative charged surface: 316.886	Volume: 327.5
Hydrophobic surface: 386.472	Hydrophilic surface: 177.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00683873 CHEMBRIDGE-ZINC01187569	MMs00683871 CHEMBRIDGE-ZINC01187569	MMs00683870 CHEMBRIDGE-ZINC01187569
MMs00683872 CHEMBRIDGE-ZINC01187569