MMsINC Database Search


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MMsINC code: MMs03009376

Type: Neutral
Formula: C₂₁H₁₅F₄N₃O₃

SMILES:

Fc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C21H15F4N3O3/c22-14-6-8-15(9-7-14)27-18(29)12-31-20(30)17-5-2-10-26-19(17)28-16-4-1-3-13(11-16)21(23,24)25/h1-11H,12H2,(H,26,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.8 kcal/mol

Physical Properties
Molecular Weight: 433.361 g/mol	logS: -5.78801	SlogP: 5.0901	Reactive groups: 0

Topological Properties
Globularity: 0.011132	Sterimol/B1: 2.33945	Sterimol/B2: 3.43446	Sterimol/B3: 5.53742
Sterimol/B4: 6.07796	Sterimol/L: 20.9155

Surface and Volume Properties
Accessible surface: 682.373	Positive charged surface: 341.518	Negative charged surface: 340.855	Volume: 357.375
Hydrophobic surface: 483.062	Hydrophilic surface: 199.311

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.