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MMsINC code: MMs01589186

Type: Neutral
Formula: C₁₄H₁₀F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(nc1)N\N=C\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H10F3N3O2/c15-14(16,17)11-5-6-12(18-8-11)20-19-7-9-1-3-10(4-2-9)13(21)22/h1-8H,(H,18,20)(H,21,22)/b19-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5949 kcal/mol

Physical Properties
Molecular Weight: 309.247 g/mol	logS: -3.08598	SlogP: 3.5561	Reactive groups: 0

Topological Properties
Globularity: 0.00417298	Sterimol/B1: 2.15717	Sterimol/B2: 2.56456	Sterimol/B3: 2.81323
Sterimol/B4: 5.86417	Sterimol/L: 17.3959

Surface and Volume Properties
Accessible surface: 518.985	Positive charged surface: 254.432	Negative charged surface: 264.553	Volume: 253.875
Hydrophobic surface: 260.42	Hydrophilic surface: 258.565

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01589187
ENAMINE-ZINC05119811