MMsINC Database Search


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MMsINC code: MMs03538127

Type: Neutral
Formula: C₁₆H₁₁F₄N₃O

SMILES:

Fc1cc(F)ccc1C(O)(Cn1ncnc1)c1ccc(F)cc1F

InChI:

InChI=1/C16H11F4N3O/c17-10-1-3-12(14(19)5-10)16(24,7-23-9-21-8-22-23)13-4-2-11(18)6-15(13)20/h1-6,8-9,24H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4984 kcal/mol

Physical Properties
Molecular Weight: 337.276 g/mol	logS: -4.39057	SlogP: 3.3485	Reactive groups: 0

Topological Properties
Globularity: 0.255781	Sterimol/B1: 3.04216	Sterimol/B2: 3.67091	Sterimol/B3: 4.5191
Sterimol/B4: 6.58513	Sterimol/L: 13.0017

Surface and Volume Properties
Accessible surface: 494.071	Positive charged surface: 265.865	Negative charged surface: 228.206	Volume: 271.875
Hydrophobic surface: 409.089	Hydrophilic surface: 84.982

Pharmacophoric Properties
Hydrogen bond donors: 1	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.