MMsINC Database Search


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MMsINC code: MMs00908524

Type: Neutral
Formula: C₂₃H₁₇ClFN₃O₂

SMILES:

Clc1cc(NC(=O)CN2c3c(cccc3)C(=NCC2=O)c2ccccc2)ccc1F

InChI:

InChI=1/C23H17ClFN3O2/c24-18-12-16(10-11-19(18)25)27-21(29)14-28-20-9-5-4-8-17(20)23(26-13-22(28)30)15-6-2-1-3-7-15/h1-12H,13-14H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.637 kcal/mol

Physical Properties
Molecular Weight: 421.859 g/mol	logS: -6.8231	SlogP: 4.3018	Reactive groups: 0

Topological Properties
Globularity: 0.249252	Sterimol/B1: 2.49581	Sterimol/B2: 4.32697	Sterimol/B3: 5.65764
Sterimol/B4: 9.11184	Sterimol/L: 13.7814

Surface and Volume Properties
Accessible surface: 655.079	Positive charged surface: 337.391	Negative charged surface: 317.689	Volume: 374.625
Hydrophobic surface: 581.098	Hydrophilic surface: 73.981

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.