MMsINC Database Search


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MMsINC code: MMs00183699

Type: Neutral
Formula: C₁₆H₁₂F₃N₃O₃

SMILES:

FC(F)(F)C1=NN(C(=O)c2ccccc2O)C(O)(C1)c1cccnc1

InChI:

InChI=1/C16H12F3N3O3/c17-16(18,19)13-8-15(25,10-4-3-7-20-9-10)22(21-13)14(24)11-5-1-2-6-12(11)23/h1-7,9,23,25H,8H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.925 kcal/mol

Physical Properties
Molecular Weight: 351.284 g/mol	logS: -3.07804	SlogP: 3.1281	Reactive groups: 0

Topological Properties
Globularity: 0.166063	Sterimol/B1: 3.56539	Sterimol/B2: 4.83629	Sterimol/B3: 5.35706
Sterimol/B4: 5.47873	Sterimol/L: 13.432

Surface and Volume Properties
Accessible surface: 525.838	Positive charged surface: 270.973	Negative charged surface: 254.865	Volume: 284.75
Hydrophobic surface: 310.413	Hydrophilic surface: 215.425

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.