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MMsINC code: MMs02892817

Type: Ionized
Formula: C₁₆H₁₀ClN₂O₂-

SMILES:

Clc1ccc2c(nc(cc2C(=O)[O-])-c2cccnc2)c1C

InChI:

InChI=1/C16H11ClN2O2/c1-9-13(17)5-4-11-12(16(20)21)7-14(19-15(9)11)10-3-2-6-18-8-10/h2-8H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2825 kcal/mol

Physical Properties
Molecular Weight: 297.721 g/mol	logS: -4.23507	SlogP: 2.62212	Reactive groups: 0

Topological Properties
Globularity: 0.0243544	Sterimol/B1: 2.11836	Sterimol/B2: 2.48968	Sterimol/B3: 3.03342
Sterimol/B4: 9.02896	Sterimol/L: 14.2465

Surface and Volume Properties
Accessible surface: 490.224	Positive charged surface: 232.117	Negative charged surface: 247.808	Volume: 266
Hydrophobic surface: 375.804	Hydrophilic surface: 114.42

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02892816
PUBCHEM-ZINC02521463