MMsINC Database Search


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MMsINC code: MMs00913064

Type: Neutral
Formula: C₂₁H₁₆F₃N₃

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1ccccc1)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C21H16F3N3/c1-13-8-10-16(11-9-13)27-20-19(14(2)26-27)17(21(22,23)24)12-18(25-20)15-6-4-3-5-7-15/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.424 kcal/mol

Physical Properties
Molecular Weight: 367.374 g/mol	logS: -7.60343	SlogP: 6.03464	Reactive groups: 0

Topological Properties
Globularity: 0.0266968	Sterimol/B1: 2.74641	Sterimol/B2: 2.77173	Sterimol/B3: 5.17259
Sterimol/B4: 8.54744	Sterimol/L: 14.8593

Surface and Volume Properties
Accessible surface: 594.817	Positive charged surface: 272.197	Negative charged surface: 311.53	Volume: 331.375
Hydrophobic surface: 489.895	Hydrophilic surface: 104.922

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.