MMsINC Database Search


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MMsINC code: MMs00681104

Type: Neutral
Formula: C₂₀H₁₄F₃N₃

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1ccccc1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C20H14F3N3/c1-13-18-16(20(21,22)23)12-17(14-8-4-2-5-9-14)24-19(18)26(25-13)15-10-6-3-7-11-15/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.696 kcal/mol

Physical Properties
Molecular Weight: 353.347 g/mol	logS: -7.12951	SlogP: 5.72622	Reactive groups: 0

Topological Properties
Globularity: 0.0296989	Sterimol/B1: 2.16382	Sterimol/B2: 2.68919	Sterimol/B3: 2.82889
Sterimol/B4: 9.97167	Sterimol/L: 14.4045

Surface and Volume Properties
Accessible surface: 560.291	Positive charged surface: 246.13	Negative charged surface: 304.124	Volume: 313.5
Hydrophobic surface: 454.359	Hydrophilic surface: 105.932

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.