MMsINC Database Search


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MMsINC code: MMs03449854

Type: Neutral
Formula: C₂₂H₁₅F₂N₃

SMILES:

Fc1cccc(F)c1Cn1c2c(nc1-c1ccc(cc1)C#N)c(ccc2)C

InChI:

InChI=1/C22H15F2N3/c1-14-4-2-7-20-21(14)26-22(16-10-8-15(12-25)9-11-16)27(20)13-17-18(23)5-3-6-19(17)24/h2-11H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7965 kcal/mol

Physical Properties
Molecular Weight: 359.379 g/mol	logS: -7.25351	SlogP: 5.4763	Reactive groups: 0

Topological Properties
Globularity: 0.149493	Sterimol/B1: 2.19032	Sterimol/B2: 2.71663	Sterimol/B3: 4.71742
Sterimol/B4: 9.53558	Sterimol/L: 15.6384

Surface and Volume Properties
Accessible surface: 574.33	Positive charged surface: 314.296	Negative charged surface: 260.035	Volume: 334.75
Hydrophobic surface: 473.145	Hydrophilic surface: 101.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.