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MMsINC code: MMs01670248

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₄

SMILES:

Clc1cc(C(OCC(=O)Nc2ccc(cc2)C(=O)N)=O)c(N)cc1

InChI:

InChI=1/C16H14ClN3O4/c17-10-3-6-13(18)12(7-10)16(23)24-8-14(21)20-11-4-1-9(2-5-11)15(19)22/h1-7H,8,18H2,(H2,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3418 kcal/mol

Physical Properties
Molecular Weight: 347.758 g/mol	logS: -4.47033	SlogP: 1.8166	Reactive groups: 0

Topological Properties
Globularity: 0.0111117	Sterimol/B1: 2.21451	Sterimol/B2: 3.21205	Sterimol/B3: 4.85214
Sterimol/B4: 5.10517	Sterimol/L: 18.9946

Surface and Volume Properties
Accessible surface: 585.453	Positive charged surface: 316.71	Negative charged surface: 268.742	Volume: 298.75
Hydrophobic surface: 357.613	Hydrophilic surface: 227.84

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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Ions/Tautomers related molecules: no related molecules available.