MMsINC Database Search


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MMsINC code: MMs01956815

Type: Neutral
Formula: C₂₀H₁₅ClFN₃O

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2ccc(F)cc2)C1

InChI:

InChI=1/C20H15ClFN3O/c21-14-3-1-12(2-4-14)13-9-18-17(19(26)10-13)11-23-20(25-18)24-16-7-5-15(22)6-8-16/h1-8,11,13H,9-10H2,(H,23,24,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.149 kcal/mol

Physical Properties
Molecular Weight: 367.811 g/mol	logS: -5.76662	SlogP: 4.92537	Reactive groups: 0

Topological Properties
Globularity: 0.0426998	Sterimol/B1: 2.50792	Sterimol/B2: 3.60791	Sterimol/B3: 5.12282
Sterimol/B4: 5.62619	Sterimol/L: 20.0565

Surface and Volume Properties
Accessible surface: 599.269	Positive charged surface: 312.485	Negative charged surface: 286.784	Volume: 325.375
Hydrophobic surface: 512.898	Hydrophilic surface: 86.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.