MMsINC Database Search


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MMsINC code: MMs00683871

Type: Tautomer
Formula: C₂₀H₁₅F₂N₃O₂

SMILES:

Fc1ccccc1C(\C(=C(\O)/Nc1ccc(F)cc1)\C(=O)C)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/h2-9,13,19,25,27H,1H3/b20-18-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5481 kcal/mol

Physical Properties
Molecular Weight: 367.355 g/mol	logS: -4.57061	SlogP: 4.18247	Reactive groups: 1

Topological Properties
Globularity: 0.185198	Sterimol/B1: 2.69631	Sterimol/B2: 3.10343	Sterimol/B3: 5.44536
Sterimol/B4: 8.04549	Sterimol/L: 14.5684

Surface and Volume Properties
Accessible surface: 577.474	Positive charged surface: 262.425	Negative charged surface: 315.048	Volume: 330.625
Hydrophobic surface: 394.726	Hydrophilic surface: 182.748

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00683869
CHEMBRIDGE-ZINC01187569