MMsINC Database Search


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MMsINC code: MMs02008173

Type: Neutral
Formula: C₂₀H₁₃F₃N₄O

SMILES:

FC(F)(F)c1ccccc1C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C20H13F3N4O/c21-20(22,23)16-8-2-1-7-15(16)18(28)25-14-6-3-5-13(11-14)17-12-27-10-4-9-24-19(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)=111.363 kcal/mol

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

Topological Properties
Globularity: 0.0242454	Sterimol/B1: 2.097	Sterimol/B2: 4.73889	Sterimol/B3: 5.53915
Sterimol/B4: 6.12839	Sterimol/L: 17.8318

Surface and Volume Properties
Accessible surface: 589.116	Positive charged surface: 288.203	Negative charged surface: 300.914	Volume: 327.25
Hydrophobic surface: 393.35	Hydrophilic surface: 195.766

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.