MMsINC Database Search


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MMsINC code: MMs01302239

Type: Neutral
Formula: C₁₇H₁₁F₆N₃O

SMILES:

FC(F)(F)C=1C=C/C(/N(C=1)C)=C(\C(=O)Nc1cc(ccc1)C(F)(F)F)/C#N

InChI:

InChI=1/C17H11F6N3O/c1-26-9-11(17(21,22)23)5-6-14(26)13(8-24)15(27)25-12-4-2-3-10(7-12)16(18,19)20/h2-7,9H,1H3,(H,25,27)/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.389 kcal/mol

Physical Properties
Molecular Weight: 387.283 g/mol	logS: -5.51955	SlogP: 5.10078	Reactive groups: 0

Topological Properties
Globularity: 0.0651564	Sterimol/B1: 3.00413	Sterimol/B2: 3.47812	Sterimol/B3: 4.22387
Sterimol/B4: 7.02099	Sterimol/L: 16.1401

Surface and Volume Properties
Accessible surface: 561.772	Positive charged surface: 196.15	Negative charged surface: 365.622	Volume: 298.5
Hydrophobic surface: 255.579	Hydrophilic surface: 306.193

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.