MMsINC Database Search


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MMsINC code: MMs03008581

Type: Neutral
Formula: C₂₁H₁₄F₅N₃O₃

SMILES:

Fc1cc(NC(=O)COC(=O)c2cccnc2Nc2cc(ccc2)C(F)(F)F)ccc1F

InChI:

InChI=1/C21H14F5N3O3/c22-16-7-6-14(10-17(16)23)28-18(30)11-32-20(31)15-5-2-8-27-19(15)29-13-4-1-3-12(9-13)21(24,25)26/h1-10H,11H2,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.128 kcal/mol

Physical Properties
Molecular Weight: 451.351 g/mol	logS: -6.08299	SlogP: 5.2292	Reactive groups: 0

Topological Properties
Globularity: 0.0113087	Sterimol/B1: 2.35445	Sterimol/B2: 3.42343	Sterimol/B3: 5.54197
Sterimol/B4: 6.07624	Sterimol/L: 20.9105

Surface and Volume Properties
Accessible surface: 688.181	Positive charged surface: 332.997	Negative charged surface: 355.184	Volume: 360.625
Hydrophobic surface: 488.734	Hydrophilic surface: 199.447

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.