MMsINC Database Search


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MMsINC code: MMs02148100

Type: Neutral
Formula: C₁₈H₁₂F₃N₃O₃

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NC(=O)Nc1ccc(cc1)-c1ocnc1

InChI:

InChI=1/C18H12F3N3O3/c19-18(20,21)13-5-1-12(2-6-13)16(25)24-17(26)23-14-7-3-11(4-8-14)15-9-22-10-27-15/h1-10H,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4074 kcal/mol

Physical Properties
Molecular Weight: 375.306 g/mol	logS: -5.84966	SlogP: 4.6338	Reactive groups: 0

Topological Properties
Globularity: 0.00865395	Sterimol/B1: 2.20946	Sterimol/B2: 3.04564	Sterimol/B3: 3.06891
Sterimol/B4: 4.9696	Sterimol/L: 20.5647

Surface and Volume Properties
Accessible surface: 592.475	Positive charged surface: 302.64	Negative charged surface: 289.836	Volume: 310.75
Hydrophobic surface: 330.285	Hydrophilic surface: 262.19

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

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Ions/Tautomers related molecules: no related molecules available.