MMsINC Database Search


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MMsINC code: MMs02105901

Type: Neutral
Formula: C₂₀H₁₆F₃N₃O₂

SMILES:

FC(F)(F)C=1C=CC(=O)N(C=1)Cc1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C20H16F3N3O2/c21-20(22,23)17-7-8-18(27)26(13-17)12-14-3-5-16(6-4-14)19(28)25-11-15-2-1-9-24-10-15/h1-10,13H,11-12H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3648 kcal/mol

Physical Properties
Molecular Weight: 387.361 g/mol	logS: -4.10072	SlogP: 4.3089	Reactive groups: 0

Topological Properties
Globularity: 0.0654752	Sterimol/B1: 2.99847	Sterimol/B2: 3.01403	Sterimol/B3: 4.53533
Sterimol/B4: 7.18757	Sterimol/L: 16.5875

Surface and Volume Properties
Accessible surface: 629.71	Positive charged surface: 325.106	Negative charged surface: 304.603	Volume: 336.25
Hydrophobic surface: 423.984	Hydrophilic surface: 205.726

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.