MMsINC Database Search


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MMsINC code: MMs02755884

Type: Ionized
Formula: C₁₄H₇ClFN₂O₂-

SMILES:

Clc1cc2nc([nH]c2cc1F)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H8ClFN2O2/c15-9-5-11-12(6-10(9)16)18-13(17-11)7-1-3-8(4-2-7)14(19)20/h1-6H,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3874 kcal/mol

Physical Properties
Molecular Weight: 289.673 g/mol	logS: -5.74936	SlogP: 2.3859	Reactive groups: 0

Topological Properties
Globularity: 9.73018e-06	Sterimol/B1: 2.09833	Sterimol/B2: 2.117	Sterimol/B3: 2.80393
Sterimol/B4: 5.18184	Sterimol/L: 16.1919

Surface and Volume Properties
Accessible surface: 468.581	Positive charged surface: 179.929	Negative charged surface: 288.652	Volume: 240.25
Hydrophobic surface: 345.968	Hydrophilic surface: 122.613

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:

MMs02755883
PUBCHEM-ZINC01008971