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MMsINC code: MMs03920913

Type: Tautomer
Formula: C₁₈H₂₀Cl₂N₂O₄

SMILES:

Clc1nc(Cl)ccc1C1C(C(OCC)=O)C(=NC(=C)C1C(OCC)=O)C

InChI:

InChI=1/C18H20Cl2N2O4/c1-5-25-17(23)13-9(3)21-10(4)14(18(24)26-6-2)15(13)11-7-8-12(19)22-16(11)20/h7-8,13-15H,3,5-6H2,1-2,4H3/t13-,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.154 kcal/mol

Physical Properties
Molecular Weight: 399.274 g/mol	logS: -4.25525	SlogP: 3.8188	Reactive groups: 1

Topological Properties
Globularity: 0.14172	Sterimol/B1: 3.49042	Sterimol/B2: 4.16293	Sterimol/B3: 4.84231
Sterimol/B4: 7.73178	Sterimol/L: 16.9289

Surface and Volume Properties
Accessible surface: 607.019	Positive charged surface: 347.361	Negative charged surface: 259.658	Volume: 346.125
Hydrophobic surface: 479.005	Hydrophilic surface: 128.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

MMs03920912
SIAL-ZINC04542776