MMsINC Database Search


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MMsINC code: MMs01975082

Type: Neutral
Formula: C₁₇H₁₁F₃N₂O

SMILES:

FC(F)(F)c1ccccc1NC(=O)\C(=C\c1ccccc1)\C#N

InChI:

InChI=1/C17H11F3N2O/c18-17(19,20)14-8-4-5-9-15(14)22-16(23)13(11-21)10-12-6-2-1-3-7-12/h1-10H,(H,22,23)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5924 kcal/mol

Physical Properties
Molecular Weight: 316.282 g/mol	logS: -5.3042	SlogP: 4.56258	Reactive groups: 0

Topological Properties
Globularity: 0.0150012	Sterimol/B1: 2.41042	Sterimol/B2: 3.33763	Sterimol/B3: 4.05856
Sterimol/B4: 4.87163	Sterimol/L: 16.3722

Surface and Volume Properties
Accessible surface: 518.876	Positive charged surface: 215.078	Negative charged surface: 303.799	Volume: 274.125
Hydrophobic surface: 351.608	Hydrophilic surface: 167.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.