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MMsINC code: MMs00683872

Type: Tautomer
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/h2-9,13,18-19H,1H3,(H,25,27)/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1771 kcal/mol

Physical Properties
Molecular Weight: 367.355 g/mol	logS: -4.48727	SlogP: 3.55567	Reactive groups: 0

Topological Properties
Globularity: 0.165843	Sterimol/B1: 2.39411	Sterimol/B2: 3.87229	Sterimol/B3: 4.18115
Sterimol/B4: 10.0069	Sterimol/L: 15.1498

Surface and Volume Properties
Accessible surface: 577.459	Positive charged surface: 272.941	Negative charged surface: 304.518	Volume: 328.75
Hydrophobic surface: 437.105	Hydrophilic surface: 140.354

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

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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Parent related molecule:

MMs00683869
CHEMBRIDGE-ZINC01187569