MMsINC Database Search


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MMsINC code: MMs02339998

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O₄

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)Cc1ccc(Cl)cc1[N+](=O)[O-]

InChI:

InChI=1/C13H8Cl2N2O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.741 kcal/mol

Physical Properties
Molecular Weight: 327.123 g/mol	logS: -6.23685	SlogP: 4.40057	Reactive groups: 0

Topological Properties
Globularity: 0.205815	Sterimol/B1: 3.00482	Sterimol/B2: 3.33465	Sterimol/B3: 5.43332
Sterimol/B4: 6.74346	Sterimol/L: 13.6969

Surface and Volume Properties
Accessible surface: 480.218	Positive charged surface: 132.678	Negative charged surface: 347.541	Volume: 252.75
Hydrophobic surface: 350.959	Hydrophilic surface: 129.259

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.