MMsINC Database Search


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MMsINC code: MMs00183693

Type: Neutral
Formula: C₁₆H₁₂F₃N₃O₃

SMILES:

FC(F)(F)C1=NN(C(=O)c2ccccc2O)C(O)(C1)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.108 kcal/mol

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

Topological Properties
Globularity: 0.151428	Sterimol/B1: 3.94043	Sterimol/B2: 4.60709	Sterimol/B3: 5.37911
Sterimol/B4: 5.44206	Sterimol/L: 13.9936

Surface and Volume Properties
Accessible surface: 528.163	Positive charged surface: 280.093	Negative charged surface: 248.07	Volume: 283.625
Hydrophobic surface: 312.049	Hydrophilic surface: 216.114

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.