MMsINC Database Search


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MMsINC code: MMs02116905

Type: Neutral
Formula: C₂₁H₁₅ClFN₃O

SMILES:

ClC=1C=Cc2n(C=1)c(\C=N\OCc1cc(F)ccc1)c(n2)-c1ccccc1

InChI:

InChI=1/C21H15ClFN3O/c22-17-9-10-20-25-21(16-6-2-1-3-7-16)19(26(20)13-17)12-24-27-14-15-5-4-8-18(23)11-15/h1-13H,14H2/b24-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4487 kcal/mol

Physical Properties
Molecular Weight: 379.822 g/mol	logS: -6.29119	SlogP: 5.6792	Reactive groups: 0

Topological Properties
Globularity: 0.0592714	Sterimol/B1: 2.35413	Sterimol/B2: 3.38505	Sterimol/B3: 4.08282
Sterimol/B4: 10.8608	Sterimol/L: 17.2827

Surface and Volume Properties
Accessible surface: 635.388	Positive charged surface: 303.208	Negative charged surface: 332.18	Volume: 344.375
Hydrophobic surface: 585.482	Hydrophilic surface: 49.906

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.