MMsINC Database Search


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MMsINC code: MMs01938273

Type: Neutral
Formula: C₁₆H₁₂F₃N₃O₂

SMILES:

FC(F)(F)C1(O)N=C(N(Cc2ncccc2)C1=O)c1ccccc1

InChI:

InChI=1/C16H12F3N3O2/c17-16(18,19)15(24)14(23)22(10-12-8-4-5-9-20-12)13(21-15)11-6-2-1-3-7-11/h1-9,24H,10H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.959 kcal/mol

Physical Properties
Molecular Weight: 335.285 g/mol	logS: -3.65503	SlogP: 2.8078	Reactive groups: 1

Topological Properties
Globularity: 0.261412	Sterimol/B1: 2.11916	Sterimol/B2: 3.64274	Sterimol/B3: 3.84843
Sterimol/B4: 10.018	Sterimol/L: 11.4969

Surface and Volume Properties
Accessible surface: 518.796	Positive charged surface: 256.211	Negative charged surface: 262.586	Volume: 278
Hydrophobic surface: 337.065	Hydrophilic surface: 181.731

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.