MMsINC Database Search


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MMsINC code: MMs02626067

Type: Ionized
Formula: C₁₂H₆Cl₂N₂O₄-2

SMILES:

Clc1c2c(nc(cc2NCC(=O)[O-])C(=O)[O-])cc(Cl)c1

InChI:

InChI=1/C12H8Cl2N2O4/c13-5-1-6(14)11-7(15-4-10(17)18)3-9(12(19)20)16-8(11)2-5/h1-3H,4H2,(H,15,16)(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4692 kcal/mol

Physical Properties
Molecular Weight: 313.096 g/mol	logS: -3.87752	SlogP: 0.0669	Reactive groups: 0

Topological Properties
Globularity: 0.00869245	Sterimol/B1: 2.37911	Sterimol/B2: 2.37919	Sterimol/B3: 5.19173
Sterimol/B4: 6.38023	Sterimol/L: 14.2282

Surface and Volume Properties
Accessible surface: 469.968	Positive charged surface: 164.948	Negative charged surface: 299.279	Volume: 240.625
Hydrophobic surface: 271.635	Hydrophilic surface: 198.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02626066
PUBCHEM-ZINC00005425