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MMsINC code: MMs02261938

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

Clc1ncc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)N)c1C

InChI:

InChI=1/C18H16ClN3O3/c1-10-13(8-17(20)23)14-7-12(25-2)4-5-15(14)22(10)18(24)11-3-6-16(19)21-9-11/h3-7,9H,8H2,1-2H3,(H2,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.286 kcal/mol

Physical Properties
Molecular Weight: 357.797 g/mol	logS: -4.18877	SlogP: 2.72299	Reactive groups: 0

Topological Properties
Globularity: 0.106598	Sterimol/B1: 3.46622	Sterimol/B2: 3.86846	Sterimol/B3: 4.76439
Sterimol/B4: 8.81351	Sterimol/L: 14.7726

Surface and Volume Properties
Accessible surface: 590.326	Positive charged surface: 327.299	Negative charged surface: 259.979	Volume: 319.75
Hydrophobic surface: 428.457	Hydrophilic surface: 161.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.