MMsINC Database Search


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MMsINC code: MMs03853257

Type: Neutral
Formula: C₁₅H₁₄F₃N₃O

SMILES:

FC(F)(F)c1ccc(NC(=O)CNCc2ncccc2)cc1

InChI:

InChI=1/C15H14F3N3O/c16-15(17,18)11-4-6-12(7-5-11)21-14(22)10-19-9-13-3-1-2-8-20-13/h1-8,19H,9-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9108 kcal/mol

Physical Properties
Molecular Weight: 309.291 g/mol	logS: -3.07314	SlogP: 3.4066	Reactive groups: 0

Topological Properties
Globularity: 0.0415843	Sterimol/B1: 2.45563	Sterimol/B2: 3.42657	Sterimol/B3: 4.66139
Sterimol/B4: 4.67981	Sterimol/L: 17.5179

Surface and Volume Properties
Accessible surface: 551.04	Positive charged surface: 300.121	Negative charged surface: 250.918	Volume: 270.625
Hydrophobic surface: 366.443	Hydrophilic surface: 184.597

Pharmacophoric Properties
Hydrogen bond donors: 2	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.