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MMsINC code: MMs00550176

Type: Tautomer
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)=124.96 kcal/mol

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

Topological Properties
Globularity: 0.0225715	Sterimol/B1: 2.25902	Sterimol/B2: 2.40844	Sterimol/B3: 4.09527
Sterimol/B4: 8.08459	Sterimol/L: 18.3395

Surface and Volume Properties
Accessible surface: 621.95	Positive charged surface: 320.621	Negative charged surface: 301.33	Volume: 327.25
Hydrophobic surface: 497.347	Hydrophilic surface: 124.603

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

search links for this molecule:

Parent related molecule:

MMs00550175
CHEMBLOCK-ZINC04402067