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MMsINC code: MMs00814024

Type: Neutral
Formula: C₁₄H₁₂ClN₃O₅

SMILES:

Clc1ccc(N\C=C\2/C(=O)N(CC)C(=O)NC/2=O)cc1C(O)=O

InChI:

InChI=1/C14H12ClN3O5/c1-2-18-12(20)9(11(19)17-14(18)23)6-16-7-3-4-10(15)8(5-7)13(21)22/h3-6,16H,2H2,1H3,(H,21,22)(H,17,19,23)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1225 kcal/mol

Physical Properties
Molecular Weight: 337.719 g/mol	logS: -3.32566	SlogP: 1.4323	Reactive groups: 0

Topological Properties
Globularity: 0.0138097	Sterimol/B1: 2.04903	Sterimol/B2: 3.41256	Sterimol/B3: 3.79031
Sterimol/B4: 5.50739	Sterimol/L: 16.7168

Surface and Volume Properties
Accessible surface: 528.829	Positive charged surface: 272.659	Negative charged surface: 256.169	Volume: 274.5
Hydrophobic surface: 276.339	Hydrophilic surface: 252.49

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00814025
CHEMBRIDGE-ZINC04952113