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IBS-ZINC05460131

MMsINC code: MMs01950524

Type: Tautomer
Formula: C₂₂H₁₇ClFN₃

SMILES:

Clc1ccc(cc1)C1Nc2n(c3c(n2)cccc3)C(C1)c1ccccc1F

InChI:

InChI=1/C22H17ClFN3/c23-15-11-9-14(10-12-15)19-13-21(16-5-1-2-6-17(16)24)27-20-8-4-3-7-18(20)25-22(27)26-19/h1-12,19,21H,13H2,(H,25,26)/t19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.989 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.85 g/mol	logS: -7.01247	SlogP: 6.1661	Reactive groups: 0

Topological Properties
Globularity: 0.268569	Sterimol/B1: 2.67271	Sterimol/B2: 3.5242	Sterimol/B3: 5.9953
Sterimol/B4: 8.5557	Sterimol/L: 13.3633

Surface and Volume Properties
Accessible surface: 583.101	Positive charged surface: 288.216	Negative charged surface: 294.885	Volume: 343.5
Hydrophobic surface: 523.845	Hydrophilic surface: 59.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs01950523
IBS-ZINC05460131