MMsINC Database Search


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MMsINC code: MMs03048335

Type: Neutral
Formula: C₁₄H₁₀F₃N

SMILES:

Fc1ccc(F)cc1C1Nc2c(C1)cc(F)cc2

InChI:

InChI=1/C14H10F3N/c15-9-2-4-13-8(5-9)6-14(18-13)11-7-10(16)1-3-12(11)17/h1-5,7,14,18H,6H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5426 kcal/mol

Physical Properties
Molecular Weight: 249.235 g/mol	logS: -4.01805	SlogP: 3.90867	Reactive groups: 0

Topological Properties
Globularity: 0.113	Sterimol/B1: 3.08214	Sterimol/B2: 3.37114	Sterimol/B3: 3.44507
Sterimol/B4: 4.92555	Sterimol/L: 12.9138

Surface and Volume Properties
Accessible surface: 428.078	Positive charged surface: 216.606	Negative charged surface: 211.472	Volume: 214.75
Hydrophobic surface: 404.534	Hydrophilic surface: 23.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.