MMsINC Database Search


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MMsINC code: MMs01152936

Type: Neutral
Formula: C₂₂H₁₆ClFN₄O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCc1cccnc1)-c1ccccc1F

InChI:

InChI=1/C22H16ClFN4O/c23-17-8-2-4-10-20(17)28-21(22(29)26-14-15-6-5-11-25-13-15)12-19(27-28)16-7-1-3-9-18(16)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)=90.7071 kcal/mol

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

Topological Properties
Globularity: 0.0521735	Sterimol/B1: 3.73128	Sterimol/B2: 3.75975	Sterimol/B3: 4.09481
Sterimol/B4: 6.19222	Sterimol/L: 18.3316

Surface and Volume Properties
Accessible surface: 618.376	Positive charged surface: 331.315	Negative charged surface: 287.062	Volume: 366.125
Hydrophobic surface: 548.414	Hydrophilic surface: 69.962

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.