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MMsINC code: MMs00361394

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₃

SMILES:

Clc1cc(NC(=O)\C=C(/NNC(=O)c2cc(O)ccc2)\C)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.378 kcal/mol

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

Topological Properties
Globularity: 0.00976114	Sterimol/B1: 2.43405	Sterimol/B2: 2.84674	Sterimol/B3: 2.91882
Sterimol/B4: 8.35322	Sterimol/L: 18.4787

Surface and Volume Properties
Accessible surface: 629.147	Positive charged surface: 326.967	Negative charged surface: 302.18	Volume: 326.875
Hydrophobic surface: 492.544	Hydrophilic surface: 136.603

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

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Ions/Tautomers related molecules

MMs00361395
ASINEX-ZINC04697850