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MMsINC code: MMs00555408

Type: Tautomer
Formula: C₁₈H₁₈ClN₃O₃

SMILES:

Clc1cc(C(=O)NN\C(=C\C(=O)N(C)c2ccccc2)\C)c(O)cc1

InChI:

InChI=1/C18H18ClN3O3/c1-12(10-17(24)22(2)14-6-4-3-5-7-14)20-21-18(25)15-11-13(19)8-9-16(15)23/h3-11,20,23H,1-2H3,(H,21,25)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.904 kcal/mol

Physical Properties
Molecular Weight: 359.813 g/mol	logS: -4.06981	SlogP: 2.8468	Reactive groups: 0

Topological Properties
Globularity: 0.0294092	Sterimol/B1: 2.3572	Sterimol/B2: 3.30254	Sterimol/B3: 3.46824
Sterimol/B4: 9.35325	Sterimol/L: 18.2778

Surface and Volume Properties
Accessible surface: 618.142	Positive charged surface: 329.711	Negative charged surface: 288.432	Volume: 328.75
Hydrophobic surface: 501.626	Hydrophilic surface: 116.516

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00555407
CHEMBLOCK-ZINC04534560