MMsINC Database Search


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MMsINC code: MMs02803079

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O

SMILES:

FC(F)(F)c1nn(c(c1)-c1ccccc1O)-c1ccccc1

InChI:

InChI=1/C16H11F3N2O/c17-16(18,19)15-10-13(12-8-4-5-9-14(12)22)21(20-15)11-6-2-1-3-7-11/h1-10,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.203 kcal/mol

Physical Properties
Molecular Weight: 304.271 g/mol	logS: -4.78149	SlogP: 4.5752	Reactive groups: 0

Topological Properties
Globularity: 0.144987	Sterimol/B1: 2.9297	Sterimol/B2: 2.99405	Sterimol/B3: 3.92395
Sterimol/B4: 8.90889	Sterimol/L: 11.789

Surface and Volume Properties
Accessible surface: 496.043	Positive charged surface: 220.433	Negative charged surface: 275.61	Volume: 260.5
Hydrophobic surface: 333.638	Hydrophilic surface: 162.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.