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MMsINC code: MMs01318641

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₄

SMILES:

Clc1cc(N)c(cc1)C(OCC(=O)Nc1ccc(cc1)C(=O)N)=O

InChI:

InChI=1/C16H14ClN3O4/c17-10-3-6-12(13(18)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)=94.3408 kcal/mol

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

Topological Properties
Globularity: 0.0110735	Sterimol/B1: 2.21451	Sterimol/B2: 3.21569	Sterimol/B3: 3.72438
Sterimol/B4: 5.10409	Sterimol/L: 19.6406

Surface and Volume Properties
Accessible surface: 585.038	Positive charged surface: 316.126	Negative charged surface: 268.912	Volume: 298.5
Hydrophobic surface: 357.198	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.