MMsINC Database Search


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MMsINC code: MMs00565128

Type: Neutral
Formula: C₁₅H₉F₄N₃O

SMILES:

Fc1ccc(cc1)C(=O)Nc1c2[nH]c(nc2ccc1)C(F)(F)F

InChI:

InChI=1/C15H9F4N3O/c16-9-6-4-8(5-7-9)13(23)20-10-2-1-3-11-12(10)22-14(21-11)15(17,18)19/h1-7H,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5172 kcal/mol

Physical Properties
Molecular Weight: 323.249 g/mol	logS: -4.95792	SlogP: 4.2846	Reactive groups: 0

Topological Properties
Globularity: 0.0191944	Sterimol/B1: 2.27256	Sterimol/B2: 2.55989	Sterimol/B3: 3.42225
Sterimol/B4: 7.93197	Sterimol/L: 15.2815

Surface and Volume Properties
Accessible surface: 508.893	Positive charged surface: 203.702	Negative charged surface: 305.191	Volume: 255.25
Hydrophobic surface: 326.036	Hydrophilic surface: 182.857

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.