MMsINC Database Search


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MMsINC code: MMs00416925

Type: Neutral
Formula: C₂₀H₁₇F₃N₆

SMILES:

FC(F)(F)c1nc(NCCc2ccccc2)c2nnn(c2n1)Cc1ccccc1

InChI:

InChI=1/C20H17F3N6/c21-20(22,23)19-25-17(24-12-11-14-7-3-1-4-8-14)16-18(26-19)29(28-27-16)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.658 kcal/mol

Physical Properties
Molecular Weight: 398.392 g/mol	logS: -5.31139	SlogP: 4.52087	Reactive groups: 0

Topological Properties
Globularity: 0.0779081	Sterimol/B1: 3.67707	Sterimol/B2: 4.30063	Sterimol/B3: 4.64092
Sterimol/B4: 5.10737	Sterimol/L: 18.7096

Surface and Volume Properties
Accessible surface: 660.18	Positive charged surface: 334.335	Negative charged surface: 325.845	Volume: 352.25
Hydrophobic surface: 448.445	Hydrophilic surface: 211.735

Pharmacophoric Properties
Hydrogen bond donors: 1	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.