MMsINC Database Search


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MMsINC code: MMs01132962

Type: Neutral
Formula: C₂₂H₁₆ClFN₄O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCc1ccncc1)-c1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0938 kcal/mol

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

Topological Properties
Globularity: 0.0621875	Sterimol/B1: 2.36968	Sterimol/B2: 2.92439	Sterimol/B3: 5.74763
Sterimol/B4: 6.80075	Sterimol/L: 18.1239

Surface and Volume Properties
Accessible surface: 623.278	Positive charged surface: 337.125	Negative charged surface: 286.153	Volume: 366.25
Hydrophobic surface: 553.054	Hydrophilic surface: 70.224

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.