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MMsINC code: MMs01541552

Type: Tautomer
Formula: C₁₆H₁₁F₂N₃O₃

SMILES:

Fc1cc(NC(=O)COC(=O)c2nc3n(c2)C=CC=C3)ccc1F

InChI:

InChI=1/C16H11F2N3O3/c17-11-5-4-10(7-12(11)18)19-15(22)9-24-16(23)13-8-21-6-2-1-3-14(21)20-13/h1-8H,9H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.778 kcal/mol

Physical Properties
Molecular Weight: 331.278 g/mol	logS: -3.73676	SlogP: 2.4543	Reactive groups: 0

Topological Properties
Globularity: 0.00996577	Sterimol/B1: 2.45291	Sterimol/B2: 2.53934	Sterimol/B3: 2.94815
Sterimol/B4: 6.43861	Sterimol/L: 18.8306

Surface and Volume Properties
Accessible surface: 567.277	Positive charged surface: 286.361	Negative charged surface: 280.916	Volume: 278.75
Hydrophobic surface: 441.939	Hydrophilic surface: 125.338

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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Parent related molecule:

MMs01541551
ENAMINE-ZINC04485290