MMsINC Database Search


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MMsINC code: MMs00110925

Type: Neutral
Formula: C₁₆H₁₂F₃N₃O₂

SMILES:

FC(F)(F)C1=NN(C(=O)c2ccncc2)C(O)(C1)c1ccccc1

InChI:

InChI=1/C16H12F3N3O2/c17-16(18,19)13-10-15(24,12-4-2-1-3-5-12)22(21-13)14(23)11-6-8-20-9-7-11/h1-9,24H,10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.824 kcal/mol

Physical Properties
Molecular Weight: 335.285 g/mol	logS: -3.43999	SlogP: 3.4225	Reactive groups: 0

Topological Properties
Globularity: 0.163267	Sterimol/B1: 2.57252	Sterimol/B2: 2.76705	Sterimol/B3: 5.32103
Sterimol/B4: 8.41611	Sterimol/L: 13.4294

Surface and Volume Properties
Accessible surface: 521.245	Positive charged surface: 262.298	Negative charged surface: 258.947	Volume: 278.625
Hydrophobic surface: 338.922	Hydrophilic surface: 182.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.