MMsINC Database Search


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MMsINC code: MMs00183698

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.467 kcal/mol

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

Topological Properties
Globularity: 0.167213	Sterimol/B1: 3.65842	Sterimol/B2: 4.67757	Sterimol/B3: 5.4975
Sterimol/B4: 5.63981	Sterimol/L: 13.1757

Surface and Volume Properties
Accessible surface: 527.136	Positive charged surface: 270.625	Negative charged surface: 256.512	Volume: 283.125
Hydrophobic surface: 310.461	Hydrophilic surface: 216.675

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.