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MMsINC code: MMs01988649

Type: Ionized
Formula: C₁₄H₈ClN₂O₅-

SMILES:

Clc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)[O-])ccc1

InChI:

InChI=1/C14H9ClN2O5/c15-8-3-1-4-9(7-8)16-13(18)10-5-2-6-11(17(21)22)12(10)14(19)20/h1-7H,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0796 kcal/mol

Physical Properties
Molecular Weight: 319.68 g/mol	logS: -5.10924	SlogP: 1.864	Reactive groups: 0

Topological Properties
Globularity: 0.0168902	Sterimol/B1: 2.36036	Sterimol/B2: 2.97571	Sterimol/B3: 3.57053
Sterimol/B4: 5.80579	Sterimol/L: 14.7216

Surface and Volume Properties
Accessible surface: 494.833	Positive charged surface: 167.982	Negative charged surface: 326.85	Volume: 256.625
Hydrophobic surface: 330.972	Hydrophilic surface: 163.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01988648
IFLAB-ZINC02451685