MMsINC Database Search


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MMsINC code: MMs01303313

Type: Neutral
Formula: C₂₀H₁₆F₃N₅

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1ccccc1)n(nc2C)-c1nc(cc(n1)C)C

InChI:

InChI=1/C20H16F3N5/c1-11-9-12(2)25-19(24-11)28-18-17(13(3)27-28)15(20(21,22)23)10-16(26-18)14-7-5-4-6-8-14/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.115 kcal/mol

Physical Properties
Molecular Weight: 383.377 g/mol	logS: -7.26089	SlogP: 5.13306	Reactive groups: 0

Topological Properties
Globularity: 0.0140994	Sterimol/B1: 2.62287	Sterimol/B2: 2.637	Sterimol/B3: 2.63934
Sterimol/B4: 10.191	Sterimol/L: 15.6527

Surface and Volume Properties
Accessible surface: 603.002	Positive charged surface: 302.978	Negative charged surface: 289.152	Volume: 337.25
Hydrophobic surface: 468.443	Hydrophilic surface: 134.559

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

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Ions/Tautomers related molecules: no related molecules available.