MMsINC Database Search


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MMsINC code: MMs01028737

Type: Neutral
Formula: C₂₃H₁₅ClFN₃O

SMILES:

Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)Nc1ccc(F)cc1

InChI:

InChI=1/C23H15ClFN3O/c24-15-5-3-4-14(12-15)21-19-13-29-20-7-2-1-6-18(20)22(19)28-23(27-21)26-17-10-8-16(25)9-11-17/h1-12H,13H2,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4382 kcal/mol

Physical Properties
Molecular Weight: 403.844 g/mol	logS: -8.50221	SlogP: 6.5055	Reactive groups: 0

Topological Properties
Globularity: 0.0428651	Sterimol/B1: 3.04488	Sterimol/B2: 3.1366	Sterimol/B3: 3.60532
Sterimol/B4: 9.672	Sterimol/L: 16.7528

Surface and Volume Properties
Accessible surface: 625.518	Positive charged surface: 302.197	Negative charged surface: 316.774	Volume: 360.875
Hydrophobic surface: 551.162	Hydrophilic surface: 74.356

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: 0

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Ions/Tautomers related molecules: no related molecules available.