MMsINC Database Search


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MMsINC code: MMs01432810

Type: Neutral
Formula: C₁₇H₁₁F₃N₄

SMILES:

Fc1cc(ccc1F)C1n2ncnc2NC(=C1)c1ccc(F)cc1

InChI:

InChI=1/C17H11F3N4/c18-12-4-1-10(2-5-12)15-8-16(24-17(23-15)21-9-22-24)11-3-6-13(19)14(20)7-11/h1-9,16H,(H,21,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0546 kcal/mol

Physical Properties
Molecular Weight: 328.297 g/mol	logS: -5.41654	SlogP: 3.8469	Reactive groups: 0

Topological Properties
Globularity: 0.136426	Sterimol/B1: 3.96151	Sterimol/B2: 4.31016	Sterimol/B3: 4.97059
Sterimol/B4: 5.56672	Sterimol/L: 14.0398

Surface and Volume Properties
Accessible surface: 523.754	Positive charged surface: 263.66	Negative charged surface: 260.095	Volume: 278.75
Hydrophobic surface: 417.409	Hydrophilic surface: 106.345

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