MMsINC Database Search


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MMsINC code: MMs01552918

Type: Neutral
Formula: C₁₇H₁₁F₂N₃O

SMILES:

FC(F)Oc1ccc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H11F2N3O/c18-17(19)23-13-7-5-11(6-8-13)9-12(10-20)16-21-14-3-1-2-4-15(14)22-16/h1-9,17H,(H,21,22)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9653 kcal/mol

Physical Properties
Molecular Weight: 311.291 g/mol	logS: -4.40489	SlogP: 4.64838	Reactive groups: 0

Topological Properties
Globularity: 0.0153346	Sterimol/B1: 2.94287	Sterimol/B2: 2.96104	Sterimol/B3: 4.26973
Sterimol/B4: 4.72687	Sterimol/L: 18.2611

Surface and Volume Properties
Accessible surface: 526.874	Positive charged surface: 265.149	Negative charged surface: 261.725	Volume: 276.75
Hydrophobic surface: 350.495	Hydrophilic surface: 176.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.