MMsINC Database Search


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MMsINC code: MMs03470755

Type: Neutral
Formula: C₁₇H₁₂F₃N₅O₂

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)C1=NNC(=NC1=O)c1ncccc1

InChI:

InChI=1/C17H12F3N5O2/c18-17(19,20)11-5-3-4-10(8-11)9-22-15(26)13-16(27)23-14(25-24-13)12-6-1-2-7-21-12/h1-8H,9H2,(H,22,26)(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.565 kcal/mol

Physical Properties
Molecular Weight: 375.31 g/mol	logS: -4.59177	SlogP: 2.2271	Reactive groups: 0

Topological Properties
Globularity: 0.0503153	Sterimol/B1: 3.76715	Sterimol/B2: 4.56003	Sterimol/B3: 4.58363
Sterimol/B4: 5.37347	Sterimol/L: 17.9312

Surface and Volume Properties
Accessible surface: 597.318	Positive charged surface: 297.594	Negative charged surface: 299.724	Volume: 308.375
Hydrophobic surface: 319.836	Hydrophilic surface: 277.482

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.