MMsINC Database Search


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MMsINC code: MMs01637374

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₃

SMILES:

FC(F)(F)Oc1ccc(NC(=O)COc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C17H12F3N3O3/c18-17(19,20)26-12-7-5-11(6-8-12)23-15(24)9-25-16-13-3-1-2-4-14(13)21-10-22-16/h1-8,10H,9H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7838 kcal/mol

Physical Properties
Molecular Weight: 363.295 g/mol	logS: -5.68182	SlogP: 3.9658	Reactive groups: 0

Topological Properties
Globularity: 0.013966	Sterimol/B1: 2.55615	Sterimol/B2: 3.0507	Sterimol/B3: 3.20888
Sterimol/B4: 7.39811	Sterimol/L: 19.3933

Surface and Volume Properties
Accessible surface: 584.122	Positive charged surface: 298.795	Negative charged surface: 279.792	Volume: 298.625
Hydrophobic surface: 351.363	Hydrophilic surface: 232.759

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

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Ions/Tautomers related molecules: no related molecules available.