MMsINC Database Search


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MMsINC code: MMs01708775

Type: Neutral
Formula: C₁₆H₁₅F₃N₄O₂

SMILES:

FC(F)(F)Oc1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C16H15F3N4O2/c17-16(18,19)25-13-4-2-12(3-5-13)14(24)22-8-10-23(11-9-22)15-20-6-1-7-21-15/h1-7H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.836 kcal/mol

Physical Properties
Molecular Weight: 352.316 g/mol	logS: -3.98954	SlogP: 2.7575	Reactive groups: 0

Topological Properties
Globularity: 0.0647437	Sterimol/B1: 2.96461	Sterimol/B2: 3.42289	Sterimol/B3: 3.87797
Sterimol/B4: 6.59132	Sterimol/L: 17.1773

Surface and Volume Properties
Accessible surface: 563.869	Positive charged surface: 343.973	Negative charged surface: 219.896	Volume: 293.75
Hydrophobic surface: 377.982	Hydrophilic surface: 185.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.