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MMsINC code: MMs03175042

Type: Ionized
Formula: C₁₇H₁₃ClN₃O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C17H14ClN3O3/c18-11-3-4-14-12(6-11)13(16(21-14)17(23)24)7-15(22)20-9-10-2-1-5-19-8-10/h1-6,8,21H,7,9H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6944 kcal/mol

Physical Properties
Molecular Weight: 342.762 g/mol	logS: -3.5092	SlogP: 1.70507	Reactive groups: 0

Topological Properties
Globularity: 0.0415907	Sterimol/B1: 3.20293	Sterimol/B2: 3.82643	Sterimol/B3: 4.21306
Sterimol/B4: 6.38543	Sterimol/L: 16.7617

Surface and Volume Properties
Accessible surface: 556.044	Positive charged surface: 292.881	Negative charged surface: 258.804	Volume: 299.5
Hydrophobic surface: 409.093	Hydrophilic surface: 146.951

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03175041
PUBCHEM-ZINC04821562