MMsINC Database Search


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MMsINC code: MMs02138338

Type: Neutral
Formula: C₁₅H₁₁F₃N₄

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccc(-n2cccc2)cc1)N

InChI:

InChI=1/C15H11F3N4/c16-15(17,18)13-9-12(20-14(19)21-13)10-3-5-11(6-4-10)22-7-1-2-8-22/h1-9H,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3096 kcal/mol

Physical Properties
Molecular Weight: 304.275 g/mol	logS: -4.3761	SlogP: 3.8468	Reactive groups: 0

Topological Properties
Globularity: 0.00507058	Sterimol/B1: 2.1551	Sterimol/B2: 2.81573	Sterimol/B3: 4.29352
Sterimol/B4: 5.1242	Sterimol/L: 15.8652

Surface and Volume Properties
Accessible surface: 510.775	Positive charged surface: 210.002	Negative charged surface: 295.463	Volume: 257.375
Hydrophobic surface: 261.11	Hydrophilic surface: 249.665

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.