MMsINC Database Search


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MMsINC code: MMs01931347

Type: Neutral
Formula: C₁₇H₁₁F₃N₄O₂

SMILES:

FC(F)(F)C1(Nc2n(c3c(n2)cccc3)C1=O)NC(=O)c1ccccc1

InChI:

InChI=1/C17H11F3N4O2/c18-17(19,20)16(22-13(25)10-6-2-1-3-7-10)14(26)24-12-9-5-4-8-11(12)21-15(24)23-16/h1-9H,(H,21,23)(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.65 kcal/mol

Physical Properties
Molecular Weight: 360.295 g/mol	logS: -5.71236	SlogP: 3.2105	Reactive groups: 1

Topological Properties
Globularity: 0.117873	Sterimol/B1: 2.80315	Sterimol/B2: 3.42394	Sterimol/B3: 4.60911
Sterimol/B4: 6.43087	Sterimol/L: 16.3585

Surface and Volume Properties
Accessible surface: 545.616	Positive charged surface: 242.749	Negative charged surface: 302.867	Volume: 290.25
Hydrophobic surface: 351.857	Hydrophilic surface: 193.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.