MMsINC Database Search


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MMsINC code: MMs02609414

Type: Neutral
Formula: C₁₇H₁₂BrF₃N₄O

SMILES:

Brc1cc(cnc1)-c1nc(nc(Nc2ccc(OC(F)(F)F)cc2)c1)C

InChI:

InChI=1/C17H12BrF3N4O/c1-10-23-15(11-6-12(18)9-22-8-11)7-16(24-10)25-13-2-4-14(5-3-13)26-17(19,20)21/h2-9H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8485 kcal/mol

Physical Properties
Molecular Weight: 425.208 g/mol	logS: -5.62837	SlogP: 5.67162	Reactive groups: 0

Topological Properties
Globularity: 0.0181374	Sterimol/B1: 1.969	Sterimol/B2: 2.68595	Sterimol/B3: 3.44908
Sterimol/B4: 7.21374	Sterimol/L: 19.7066

Surface and Volume Properties
Accessible surface: 602.381	Positive charged surface: 273.204	Negative charged surface: 324.519	Volume: 325.25
Hydrophobic surface: 418.536	Hydrophilic surface: 183.845

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.