MMsINC Database Search


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MMsINC code: MMs02295189

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O₆

SMILES:

Clc1cc(cc([N+](=O)[O-])c1O)Cc1cc([N+](=O)[O-])c(O)c(Cl)c1

InChI:

InChI=1/C13H8Cl2N2O6/c14-8-2-6(4-10(12(8)18)16(20)21)1-7-3-9(15)13(19)11(5-7)17(22)23/h2-5,18-19H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.256 kcal/mol

Physical Properties
Molecular Weight: 359.121 g/mol	logS: -5.8264	SlogP: 3.81177	Reactive groups: 0

Topological Properties
Globularity: 0.133094	Sterimol/B1: 3.37553	Sterimol/B2: 4.14753	Sterimol/B3: 4.61038
Sterimol/B4: 6.27362	Sterimol/L: 13.4912

Surface and Volume Properties
Accessible surface: 521.087	Positive charged surface: 175.491	Negative charged surface: 345.595	Volume: 269.125
Hydrophobic surface: 290.548	Hydrophilic surface: 230.539

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.