MMsINC Database Search


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MMsINC code: MMs02890760

Type: Neutral
Formula: C₁₆H₁₅F₃N₄O₂

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2nc(cc(C)c2C(=O)N)C)ccc1

InChI:

InChI=1/C16H15F3N4O2/c1-8-6-9(2)21-14(12(8)13(20)24)23-15(25)22-11-5-3-4-10(7-11)16(17,18)19/h3-7H,1-2H3,(H2,20,24)(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9938 kcal/mol

Physical Properties
Molecular Weight: 352.316 g/mol	logS: -4.40115	SlogP: 3.77164	Reactive groups: 0

Topological Properties
Globularity: 0.0364638	Sterimol/B1: 3.29437	Sterimol/B2: 3.61497	Sterimol/B3: 4.47374
Sterimol/B4: 6.0977	Sterimol/L: 16.8666

Surface and Volume Properties
Accessible surface: 581.01	Positive charged surface: 303.049	Negative charged surface: 277.961	Volume: 296.5
Hydrophobic surface: 321.583	Hydrophilic surface: 259.427

Pharmacophoric Properties
Hydrogen bond donors: 3	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.