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MMsINC code: MMs00360218

Type: Tautomer
Formula: C₁₉H₂₀ClN₃O₃

SMILES:

Clc1ccc(cc1)CNC(=O)\C=C(\NNC(=O)c1cccc(C)c1O)/C

InChI:

InChI=1/C19H20ClN3O3/c1-12-4-3-5-16(18(12)25)19(26)23-22-13(2)10-17(24)21-11-14-6-8-15(20)9-7-14/h3-10,22,25H,11H2,1-2H3,(H,21,24)(H,23,26)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.287 kcal/mol

Physical Properties
Molecular Weight: 373.84 g/mol	logS: -4.28031	SlogP: 3.07502	Reactive groups: 0

Topological Properties
Globularity: 0.0295713	Sterimol/B1: 3.63585	Sterimol/B2: 3.75411	Sterimol/B3: 4.7385
Sterimol/B4: 8.08192	Sterimol/L: 18.4323

Surface and Volume Properties
Accessible surface: 663.673	Positive charged surface: 354.571	Negative charged surface: 309.103	Volume: 345.375
Hydrophobic surface: 528.448	Hydrophilic surface: 135.225

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs00360217
ASINEX-ZINC04691156