MMsINC Database Search


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MMsINC code: MMs01558785

Type: Neutral
Formula: C₂₁H₁₅F₂N₃O₂

SMILES:

FC(F)Oc1cc(ccc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H15F2N3O2/c22-21(23)28-14-7-5-6-13(12-14)20(27)26-16-9-2-1-8-15(16)19-24-17-10-3-4-11-18(17)25-19/h1-12,21H,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0663 kcal/mol

Physical Properties
Molecular Weight: 379.366 g/mol	logS: -6.59448	SlogP: 5.5035	Reactive groups: 0

Topological Properties
Globularity: 0.0142164	Sterimol/B1: 2.58769	Sterimol/B2: 2.84975	Sterimol/B3: 2.92662
Sterimol/B4: 10.7586	Sterimol/L: 16.7171

Surface and Volume Properties
Accessible surface: 604.333	Positive charged surface: 308.996	Negative charged surface: 295.337	Volume: 334
Hydrophobic surface: 460.454	Hydrophilic surface: 143.879

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.