MMsINC Database Search


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MMsINC code: MMs01190382

Type: Neutral
Formula: C₁₇H₁₂F₄N₄O

SMILES:

Fc1cc(-n2ncc(C(=O)NCc3ncccc3)c2C(F)(F)F)ccc1

InChI:

InChI=1/C17H12F4N4O/c18-11-4-3-6-13(8-11)25-15(17(19,20)21)14(10-24-25)16(26)23-9-12-5-1-2-7-22-12/h1-8,10H,9H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4098 kcal/mol

Physical Properties
Molecular Weight: 364.302 g/mol	logS: -3.85205	SlogP: 3.9331	Reactive groups: 0

Topological Properties
Globularity: 0.0372993	Sterimol/B1: 2.67606	Sterimol/B2: 3.2341	Sterimol/B3: 4.84068
Sterimol/B4: 4.97011	Sterimol/L: 18.2802

Surface and Volume Properties
Accessible surface: 570.323	Positive charged surface: 291.12	Negative charged surface: 279.202	Volume: 297.5
Hydrophobic surface: 425.907	Hydrophilic surface: 144.416

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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Ions/Tautomers related molecules: no related molecules available.