MMsINC Database Search


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MMsINC code: MMs02626066

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.354 kcal/mol

Physical Properties
Molecular Weight: 315.112 g/mol	logS: -3.35662	SlogP: 2.7363	Reactive groups: 0

Topological Properties
Globularity: 0.0247053	Sterimol/B1: 2.72007	Sterimol/B2: 2.73863	Sterimol/B3: 4.5412
Sterimol/B4: 7.22364	Sterimol/L: 13.37

Surface and Volume Properties
Accessible surface: 476.178	Positive charged surface: 216.437	Negative charged surface: 254.171	Volume: 243.25
Hydrophobic surface: 246.985	Hydrophilic surface: 229.193

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02626067
PUBCHEM-ZINC00005425