MMsINC Database Search


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MMsINC code: MMs01972622

Type: Neutral
Formula: C₂₀H₁₃F₂N₃O

SMILES:

Fc1cccc(F)c1C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H13F2N3O/c21-14-4-3-5-15(22)18(14)20(26)23-13-10-8-12(9-11-13)19-24-16-6-1-2-7-17(16)25-19/h1-11H,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.179 kcal/mol

Physical Properties
Molecular Weight: 349.34 g/mol	logS: -7.05019	SlogP: 4.7604	Reactive groups: 0

Topological Properties
Globularity: 0.0170636	Sterimol/B1: 3.00523	Sterimol/B2: 3.33349	Sterimol/B3: 3.68993
Sterimol/B4: 4.44675	Sterimol/L: 20.1885

Surface and Volume Properties
Accessible surface: 593.859	Positive charged surface: 296.084	Negative charged surface: 297.775	Volume: 309.625
Hydrophobic surface: 519.376	Hydrophilic surface: 74.483

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.