MMsINC Database Search


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MMsINC code: MMs02612087

Type: Neutral
Formula: C₁₅H₁₀F₃N₅

SMILES:

FC(F)(F)c1ccc(cc1)-c1nc(ncc1-c1nccnc1)N

InChI:

InChI=1/C15H10F3N5/c16-15(17,18)10-3-1-9(2-4-10)13-11(7-22-14(19)23-13)12-8-20-5-6-21-12/h1-8H,(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0383 kcal/mol

Physical Properties
Molecular Weight: 317.274 g/mol	logS: -3.94099	SlogP: 3.5131	Reactive groups: 0

Topological Properties
Globularity: 0.0808637	Sterimol/B1: 2.14553	Sterimol/B2: 4.16795	Sterimol/B3: 4.92286
Sterimol/B4: 6.37027	Sterimol/L: 13.0025

Surface and Volume Properties
Accessible surface: 499.848	Positive charged surface: 292.91	Negative charged surface: 200.622	Volume: 265.375
Hydrophobic surface: 260.458	Hydrophilic surface: 239.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.