MMsINC Database Search


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MMsINC code: MMs02102831

Type: Neutral
Formula: C₁₆H₁₂F₃N₃O₃

SMILES:

FC(F)(F)c1nc2Oc3c(cccc3)C(=O)c2cc1NC(=O)N(C)C

InChI:

InChI=1/C16H12F3N3O3/c1-22(2)15(24)20-10-7-9-12(23)8-5-3-4-6-11(8)25-14(9)21-13(10)16(17,18)19/h3-7H,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7853 kcal/mol

Physical Properties
Molecular Weight: 351.284 g/mol	logS: -4.20655	SlogP: 3.8421	Reactive groups: 0

Topological Properties
Globularity: 0.0154815	Sterimol/B1: 2.23168	Sterimol/B2: 2.54793	Sterimol/B3: 3.08062
Sterimol/B4: 8.12543	Sterimol/L: 16.3716

Surface and Volume Properties
Accessible surface: 539.382	Positive charged surface: 306.954	Negative charged surface: 232.427	Volume: 283.25
Hydrophobic surface: 355.948	Hydrophilic surface: 183.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.