MMsINC Database Search


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MMsINC code: MMs01138071

Type: Neutral
Formula: C₂₂H₁₆ClFN₄O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCc2ccncc2)-c2ccccc2F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8396 kcal/mol

Physical Properties
Molecular Weight: 406.848 g/mol	logS: -5.77205	SlogP: 4.9232	Reactive groups: 0

Topological Properties
Globularity: 0.0623984	Sterimol/B1: 2.46493	Sterimol/B2: 3.76244	Sterimol/B3: 3.78186
Sterimol/B4: 12.3902	Sterimol/L: 15.8112

Surface and Volume Properties
Accessible surface: 670.69	Positive charged surface: 357.605	Negative charged surface: 313.085	Volume: 366.375
Hydrophobic surface: 602.947	Hydrophilic surface: 67.743

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.