MMsINC Database Search


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MMsINC code: MMs01324633

Type: Neutral
Formula: C₂₁H₁₅F₂N₃O

SMILES:

FC(F)Oc1ccccc1C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C21H15F2N3O/c22-21(23)27-18-12-6-2-8-14(18)20-24-15-9-3-1-7-13(15)19-25-16-10-4-5-11-17(16)26(19)20/h1-12,20-21,24H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.219 kcal/mol

Physical Properties
Molecular Weight: 363.367 g/mol	logS: -6.11243	SlogP: 5.7925	Reactive groups: 0

Topological Properties
Globularity: 0.135083	Sterimol/B1: 2.92633	Sterimol/B2: 4.54716	Sterimol/B3: 4.69252
Sterimol/B4: 7.20869	Sterimol/L: 13.4289

Surface and Volume Properties
Accessible surface: 546.246	Positive charged surface: 287.213	Negative charged surface: 259.033	Volume: 324.5
Hydrophobic surface: 433.044	Hydrophilic surface: 113.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.