MMsINC Database Search


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MMsINC code: MMs00920568

Type: Neutral
Formula: C₁₄H₈F₄N₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)-n1nccc1

InChI:

InChI=1/C14H8F4N4/c15-10-4-2-9(3-5-10)11-8-12(14(16,17)18)21-13(20-11)22-7-1-6-19-22/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2544 kcal/mol

Physical Properties
Molecular Weight: 308.238 g/mol	logS: -4.94302	SlogP: 3.7987	Reactive groups: 0

Topological Properties
Globularity: 0.00830961	Sterimol/B1: 2.157	Sterimol/B2: 2.8134	Sterimol/B3: 3.62
Sterimol/B4: 7.4034	Sterimol/L: 14.6595

Surface and Volume Properties
Accessible surface: 496.154	Positive charged surface: 204.794	Negative charged surface: 286.049	Volume: 247.375
Hydrophobic surface: 323.884	Hydrophilic surface: 172.27

Pharmacophoric Properties
Hydrogen bond donors: 0	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.