MMsINC Database Search


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MMsINC code: MMs02609629

Type: Neutral
Formula: C₁₆H₁₀F₃N₃O

SMILES:

FC(F)(F)c1nc2ncccc2cc1C(=O)Nc1ccccc1

InChI:

InChI=1/C16H10F3N3O/c17-16(18,19)13-12(9-10-5-4-8-20-14(10)22-13)15(23)21-11-6-2-1-3-7-11/h1-9H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.634 kcal/mol

Physical Properties
Molecular Weight: 317.27 g/mol	logS: -5.60436	SlogP: 4.2124	Reactive groups: 0

Topological Properties
Globularity: 0.0465569	Sterimol/B1: 3.16716	Sterimol/B2: 3.25247	Sterimol/B3: 3.67558
Sterimol/B4: 5.90667	Sterimol/L: 16.2749

Surface and Volume Properties
Accessible surface: 503.069	Positive charged surface: 242.719	Negative charged surface: 255.234	Volume: 263.5
Hydrophobic surface: 348.59	Hydrophilic surface: 154.479

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.