MMsINC Database Search


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MMsINC code: MMs01725775

Type: Neutral
Formula: C₁₂H₆Cl₂N₂O₆

SMILES:

Clc1cc(-c2cc(Cl)cc([N+](=O)[O-])c2O)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C12H6Cl2N2O6/c13-5-1-7(11(17)9(3-5)15(19)20)8-2-6(14)4-10(12(8)18)16(21)22/h1-4,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3184 kcal/mol

Physical Properties
Molecular Weight: 345.094 g/mol	logS: -6.1364	SlogP: 3.888	Reactive groups: 0

Topological Properties
Globularity: 0.129858	Sterimol/B1: 3.15598	Sterimol/B2: 3.37711	Sterimol/B3: 4.71389
Sterimol/B4: 5.83987	Sterimol/L: 13.4605

Surface and Volume Properties
Accessible surface: 493.389	Positive charged surface: 142.09	Negative charged surface: 350.449	Volume: 250.625
Hydrophobic surface: 284.706	Hydrophilic surface: 208.683

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.