MMsINC Database Search


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MMsINC code: MMs02008235

Type: Neutral
Formula: C₂₁H₁₅F₃N₄O

SMILES:

FC(F)(F)c1ccccc1C(=O)Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C21H15F3N4O/c1-13-7-8-14(18-12-28-10-4-9-25-20(28)27-18)11-17(13)26-19(29)15-5-2-3-6-16(15)21(22,23)24/h2-12H,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.78 kcal/mol

Physical Properties
Molecular Weight: 396.372 g/mol	logS: -6.64529	SlogP: 5.62772	Reactive groups: 0

Topological Properties
Globularity: 0.0195892	Sterimol/B1: 2.33874	Sterimol/B2: 3.07136	Sterimol/B3: 3.39015
Sterimol/B4: 9.62425	Sterimol/L: 17.8239

Surface and Volume Properties
Accessible surface: 616.149	Positive charged surface: 308.677	Negative charged surface: 307.473	Volume: 342
Hydrophobic surface: 427.832	Hydrophilic surface: 188.317

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.