MMsINC Database Search


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MMsINC code: MMs01205983

Type: Neutral
Formula: C₁₅H₁₅F₄N₃O

SMILES:

Fc1cc(-n2ncc(C(=O)NCC(C)C)c2C(F)(F)F)ccc1

InChI:

InChI=1/C15H15F4N3O/c1-9(2)7-20-14(23)12-8-21-22(13(12)15(17,18)19)11-5-3-4-10(16)6-11/h3-6,8-9H,7H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5294 kcal/mol

Physical Properties
Molecular Weight: 329.297 g/mol	logS: -3.92012	SlogP: 3.7275	Reactive groups: 0

Topological Properties
Globularity: 0.0244602	Sterimol/B1: 2.50308	Sterimol/B2: 2.57155	Sterimol/B3: 3.47005
Sterimol/B4: 5.56514	Sterimol/L: 17.3599

Surface and Volume Properties
Accessible surface: 529.525	Positive charged surface: 274.785	Negative charged surface: 254.74	Volume: 277.125
Hydrophobic surface: 364.893	Hydrophilic surface: 164.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.