MMsINC Database Search


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MMsINC code: MMs01137612

Type: Neutral
Formula: C₂₂H₁₆ClFN₄O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCc2ncccc2)-c2ccc(F)cc2)ccc1

InChI:

InChI=1/C22H16ClFN4O/c23-16-4-3-6-19(12-16)28-21(22(29)26-14-18-5-1-2-11-25-18)13-20(27-28)15-7-9-17(24)10-8-15/h1-13H,14H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9242 kcal/mol

Physical Properties
Molecular Weight: 406.848 g/mol	logS: -5.92497	SlogP: 4.9232	Reactive groups: 0

Topological Properties
Globularity: 0.0533	Sterimol/B1: 2.40843	Sterimol/B2: 5.06756	Sterimol/B3: 6.00206
Sterimol/B4: 9.06001	Sterimol/L: 16.1466

Surface and Volume Properties
Accessible surface: 679.738	Positive charged surface: 341.287	Negative charged surface: 338.451	Volume: 366.125
Hydrophobic surface: 614.017	Hydrophilic surface: 65.721

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

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Ions/Tautomers related molecules: no related molecules available.