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MMsINC code: MMs00550175

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₃

SMILES:

Clc1cccc(NC(=O)\C=C(/NNC(=O)c2ccccc2O)\C)c1C

InChI:

InChI=1/C18H18ClN3O3/c1-11(21-22-18(25)13-6-3-4-9-16(13)23)10-17(24)20-15-8-5-7-14(19)12(15)2/h3-10,21,23H,1-2H3,(H,20,24)(H,22,25)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.584 kcal/mol

Physical Properties
Molecular Weight: 359.813 g/mol	logS: -4.33627	SlogP: 3.13092	Reactive groups: 0

Topological Properties
Globularity: 0.00740064	Sterimol/B1: 2.55365	Sterimol/B2: 2.70132	Sterimol/B3: 4.36635
Sterimol/B4: 6.19356	Sterimol/L: 19.5581

Surface and Volume Properties
Accessible surface: 618.203	Positive charged surface: 320.905	Negative charged surface: 297.298	Volume: 324.375
Hydrophobic surface: 507.484	Hydrophilic surface: 110.719

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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Ions/Tautomers related molecules

MMs00550176
CHEMBLOCK-ZINC04402067