MMsINC Database Search


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MMsINC code: MMs02610946

Type: Neutral
Formula: C₂₂H₁₆ClFN₄

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1ccccc1F)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.52 kcal/mol

Physical Properties
Molecular Weight: 390.849 g/mol	logS: -6.98413	SlogP: 5.8766	Reactive groups: 0

Topological Properties
Globularity: 0.0383563	Sterimol/B1: 2.55057	Sterimol/B2: 3.61687	Sterimol/B3: 3.61933
Sterimol/B4: 12.1044	Sterimol/L: 17.6802

Surface and Volume Properties
Accessible surface: 664.442	Positive charged surface: 349.048	Negative charged surface: 309.859	Volume: 358.625
Hydrophobic surface: 595.568	Hydrophilic surface: 68.874

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.