MMsINC Database Search


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MMsINC code: MMs02907085

Type: Neutral
Formula: C₁₆H₁₇F₃N₄O₄

SMILES:

FC(F)(F)c1cc(NCC(=O)NC=2N(CCOC)C(=O)NC(=O)C=2)ccc1

InChI:

InChI=1/C16H17F3N4O4/c1-27-6-5-23-12(8-13(24)22-15(23)26)21-14(25)9-20-11-4-2-3-10(7-11)16(17,18)19/h2-4,7-8,20H,5-6,9H2,1H3,(H,21,25)(H,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0609 kcal/mol

Physical Properties
Molecular Weight: 386.33 g/mol	logS: -3.62438	SlogP: 1.5846	Reactive groups: 0

Topological Properties
Globularity: 0.0563247	Sterimol/B1: 2.39897	Sterimol/B2: 3.49342	Sterimol/B3: 3.89614
Sterimol/B4: 8.51679	Sterimol/L: 17.7036

Surface and Volume Properties
Accessible surface: 616.588	Positive charged surface: 349.087	Negative charged surface: 267.501	Volume: 319.875
Hydrophobic surface: 336.989	Hydrophilic surface: 279.599

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.