MMsINC Database Search


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MMsINC code: MMs00577363

Type: Neutral
Formula: C₁₆H₉Cl₂F₃N₄

SMILES:

Clc1cc(Nc2nc(ncc2F)Nc2cc(Cl)c(F)cc2)ccc1F

InChI:

InChI=1/C16H9Cl2F3N4/c17-10-5-8(1-3-12(10)19)23-15-14(21)7-22-16(25-15)24-9-2-4-13(20)11(18)6-9/h1-7H,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4653 kcal/mol

Physical Properties
Molecular Weight: 385.176 g/mol	logS: -6.7949	SlogP: 5.6879	Reactive groups: 0

Topological Properties
Globularity: 0.0335665	Sterimol/B1: 2.097	Sterimol/B2: 3.87301	Sterimol/B3: 4.36906
Sterimol/B4: 6.20456	Sterimol/L: 17.1787

Surface and Volume Properties
Accessible surface: 575.331	Positive charged surface: 248.202	Negative charged surface: 327.129	Volume: 298.875
Hydrophobic surface: 517.263	Hydrophilic surface: 58.068

Pharmacophoric Properties
Hydrogen bond donors: 2	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.