MMsINC Database Search


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MMsINC code: MMs02147649

Type: Neutral
Formula: C₂₀H₁₅F₃N₄O₂

SMILES:

FC(F)(F)c1ccccc1CN1C(=O)c2[nH]cnc2N(c2ccccc2C)C1=O

InChI:

InChI=1/C20H15F3N4O2/c1-12-6-2-5-9-15(12)27-17-16(24-11-25-17)18(28)26(19(27)29)10-13-7-3-4-8-14(13)20(21,22)23/h2-9,11H,10H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0598 kcal/mol

Physical Properties
Molecular Weight: 400.36 g/mol	logS: -5.6031	SlogP: 5.22892	Reactive groups: 0

Topological Properties
Globularity: 0.212577	Sterimol/B1: 2.78476	Sterimol/B2: 3.03402	Sterimol/B3: 5.98513
Sterimol/B4: 7.11192	Sterimol/L: 14.6619

Surface and Volume Properties
Accessible surface: 579.556	Positive charged surface: 292.925	Negative charged surface: 286.631	Volume: 337.75
Hydrophobic surface: 385.538	Hydrophilic surface: 194.018

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.