MMsINC Database Search


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MMsINC code: MMs02008175

Type: Neutral
Formula: C₂₀H₁₃F₃N₄O

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C20H13F3N4O/c21-20(22,23)15-7-5-13(6-8-15)18(28)25-16-4-1-3-14(11-16)17-12-27-10-2-9-24-19(27)26-17/h1-12H,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.812 kcal/mol

Physical Properties
Molecular Weight: 382.345 g/mol	logS: -6.48482	SlogP: 5.3193	Reactive groups: 0

Topological Properties
Globularity: 0.0137312	Sterimol/B1: 2.53332	Sterimol/B2: 2.72845	Sterimol/B3: 3.13064
Sterimol/B4: 9.35803	Sterimol/L: 19.0096

Surface and Volume Properties
Accessible surface: 608.096	Positive charged surface: 283.526	Negative charged surface: 324.569	Volume: 327.375
Hydrophobic surface: 381.685	Hydrophilic surface: 226.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.