MMsINC Database Search


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MMsINC code: MMs00551610

Type: Neutral
Formula: C₁₇H₁₇F₃N₄

SMILES:

FC(F)(F)c1ccc(nc1)N\N=C\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H17F3N4/c1-24(2)15-8-5-13(6-9-15)4-3-11-22-23-16-10-7-14(12-21-16)17(18,19)20/h3-12H,1-2H3,(H,21,23)/b4-3+,22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4816 kcal/mol

Physical Properties
Molecular Weight: 334.345 g/mol	logS: -3.54981	SlogP: 4.589	Reactive groups: 0

Topological Properties
Globularity: 0.00459147	Sterimol/B1: 2.51517	Sterimol/B2: 2.81517	Sterimol/B3: 4.35874
Sterimol/B4: 4.47645	Sterimol/L: 20.5277

Surface and Volume Properties
Accessible surface: 605.351	Positive charged surface: 354.875	Negative charged surface: 250.475	Volume: 306
Hydrophobic surface: 432.034	Hydrophilic surface: 173.317

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.