MMsINC Database Search


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MMsINC code: MMs00515157

Type: Neutral
Formula: C₁₉H₁₃F₄N₃O

SMILES:

Fc1ccc(NC(=O)c2cccnc2Nc2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C19H13F4N3O/c20-13-6-8-14(9-7-13)26-18(27)16-5-2-10-24-17(16)25-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.764 kcal/mol

Physical Properties
Molecular Weight: 375.325 g/mol	logS: -5.37984	SlogP: 5.5469	Reactive groups: 0

Topological Properties
Globularity: 0.0233795	Sterimol/B1: 2.28803	Sterimol/B2: 3.58264	Sterimol/B3: 5.91044
Sterimol/B4: 6.06162	Sterimol/L: 16.1516

Surface and Volume Properties
Accessible surface: 591.246	Positive charged surface: 278.942	Negative charged surface: 312.305	Volume: 312
Hydrophobic surface: 440.681	Hydrophilic surface: 150.565

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.