MMsINC Database Search


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MMsINC code: MMs01137938

Type: Neutral
Formula: C₂₂H₁₆ClFN₄O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NCc2ccncc2)-c2ccc(F)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2926 kcal/mol

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

Topological Properties
Globularity: 0.0610249	Sterimol/B1: 3.41551	Sterimol/B2: 3.88733	Sterimol/B3: 5.00058
Sterimol/B4: 11.1166	Sterimol/L: 15.8155

Surface and Volume Properties
Accessible surface: 674.885	Positive charged surface: 355.602	Negative charged surface: 319.283	Volume: 366
Hydrophobic surface: 605.825	Hydrophilic surface: 69.06

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.