MMsINC Database Search


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MMsINC code: MMs02610872

Type: Neutral
Formula: C₂₂H₁₆ClFN₄

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1ccc(F)cc1)-c1cccnc1

InChI:

InChI=1/C22H16ClFN4/c23-18-7-3-15(4-8-18)13-26-21-12-20(16-5-9-19(24)10-6-16)27-22(28-21)17-2-1-11-25-14-17/h1-12,14H,13H2,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4575 kcal/mol

Physical Properties
Molecular Weight: 390.849 g/mol	logS: -7.01533	SlogP: 5.8766	Reactive groups: 0

Topological Properties
Globularity: 0.0390366	Sterimol/B1: 2.46444	Sterimol/B2: 3.61677	Sterimol/B3: 3.62048
Sterimol/B4: 12.3545	Sterimol/L: 17.4101

Surface and Volume Properties
Accessible surface: 667.793	Positive charged surface: 341.47	Negative charged surface: 315.252	Volume: 361.5
Hydrophobic surface: 592.828	Hydrophilic surface: 74.965

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.