MMsINC Database Search


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MMsINC code: MMs03169376

Type: Neutral
Formula: C₁₉H₂₀F₃N₃

SMILES:

FC(F)(F)c1ccc(N=Nc2ccc(N3CCCCCC3)cc2)cc1

InChI:

InChI=1/C19H20F3N3/c20-19(21,22)15-5-7-16(8-6-15)23-24-17-9-11-18(12-10-17)25-13-3-1-2-4-14-25/h5-12H,1-4,13-14H2/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.73 kcal/mol

Physical Properties
Molecular Weight: 347.384 g/mol	logS: -5.21756	SlogP: 6.8127	Reactive groups: 0

Topological Properties
Globularity: 0.0363387	Sterimol/B1: 2.62457	Sterimol/B2: 3.68859	Sterimol/B3: 4.07183
Sterimol/B4: 5.23486	Sterimol/L: 19.3591

Surface and Volume Properties
Accessible surface: 595.444	Positive charged surface: 332.605	Negative charged surface: 262.84	Volume: 320.375
Hydrophobic surface: 483.269	Hydrophilic surface: 112.175

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.