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MMsINC code: MMs01136791

Type: Neutral
Formula: C₁₉H₁₇ClFN₃O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NCCC)-c2ccccc2F)cc1

InChI:

InChI=1/C19H17ClFN3O/c1-2-11-22-19(25)18-12-17(15-5-3-4-6-16(15)21)23-24(18)14-9-7-13(20)8-10-14/h3-10,12H,2,11H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2819 kcal/mol

Physical Properties
Molecular Weight: 357.816 g/mol	logS: -5.79127	SlogP: 4.4716	Reactive groups: 0

Topological Properties
Globularity: 0.0297121	Sterimol/B1: 2.72231	Sterimol/B2: 2.81324	Sterimol/B3: 3.04179
Sterimol/B4: 11.6584	Sterimol/L: 15.7801

Surface and Volume Properties
Accessible surface: 619.349	Positive charged surface: 325.998	Negative charged surface: 293.351	Volume: 328
Hydrophobic surface: 545.79	Hydrophilic surface: 73.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.