MMsINC Database Search


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MMsINC code: MMs02739274

Type: Neutral
Formula: C₂₁H₁₂F₃N₃O₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2cc3c(cc2)C(=O)N(C3=O)c2ncccc2)ccc1

InChI:

InChI=1/C21H12F3N3O3/c22-21(23,24)13-4-3-5-14(11-13)26-18(28)12-7-8-15-16(10-12)20(30)27(19(15)29)17-6-1-2-9-25-17/h1-11H,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.903 kcal/mol

Physical Properties
Molecular Weight: 411.339 g/mol	logS: -5.83825	SlogP: 4.4648	Reactive groups: 0

Topological Properties
Globularity: 0.0103178	Sterimol/B1: 2.88838	Sterimol/B2: 3.3429	Sterimol/B3: 4.35173
Sterimol/B4: 5.0527	Sterimol/L: 20.0352

Surface and Volume Properties
Accessible surface: 619.29	Positive charged surface: 287.276	Negative charged surface: 332.014	Volume: 337.75
Hydrophobic surface: 391.771	Hydrophilic surface: 227.519

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.