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MMsINC code: MMs02865455

Type: Neutral
Formula: C₁₅H₁₁F₃N₄O₂

SMILES:

FC(F)(F)Oc1cc(-c2[nH]c3cc(ccc3n2)C(N)=N)c(O)cc1

InChI:

InChI=1/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,23H,(H3,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4245 kcal/mol

Physical Properties
Molecular Weight: 336.273 g/mol	logS: -5.7705	SlogP: 3.53807	Reactive groups: 0

Topological Properties
Globularity: 0.00499382	Sterimol/B1: 2.59291	Sterimol/B2: 2.68222	Sterimol/B3: 2.98801
Sterimol/B4: 5.8984	Sterimol/L: 17.4093

Surface and Volume Properties
Accessible surface: 518.104	Positive charged surface: 247.114	Negative charged surface: 270.989	Volume: 269
Hydrophobic surface: 224.33	Hydrophilic surface: 293.774

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02865456
PUBCHEM-ZINC02047572