MMsINC Database Search


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MMsINC code: MMs01606065

Type: Neutral
Formula: C₁₆H₁₁F₃N₄O₂

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CNC(=O)c1n[nH]c2c1cccc2

InChI:

InChI=1/C16H11F3N4O2/c17-9-5-6-11(14(19)13(9)18)21-12(24)7-20-16(25)15-8-3-1-2-4-10(8)22-23-15/h1-6H,7H2,(H,20,25)(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9575 kcal/mol

Physical Properties
Molecular Weight: 348.284 g/mol	logS: -4.84802	SlogP: 2.3487	Reactive groups: 0

Topological Properties
Globularity: 0.00929358	Sterimol/B1: 2.62508	Sterimol/B2: 2.63017	Sterimol/B3: 2.75622
Sterimol/B4: 5.52557	Sterimol/L: 18.9972

Surface and Volume Properties
Accessible surface: 560.372	Positive charged surface: 283.871	Negative charged surface: 270.908	Volume: 281
Hydrophobic surface: 410.143	Hydrophilic surface: 150.229

Pharmacophoric Properties
Hydrogen bond donors: 4	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.