MMsINC Database Search


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MMsINC code: MMs02145218

Type: Neutral
Formula: C₁₂H₆Cl₃NO₃

SMILES:

Clc1cccc(Cl)c1Oc1ccc(Cl)cc1[N+](=O)[O-]

InChI:

InChI=1/C12H6Cl3NO3/c13-7-4-5-11(10(6-7)16(17)18)19-12-8(14)2-1-3-9(12)15/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.084 kcal/mol

Physical Properties
Molecular Weight: 318.543 g/mol	logS: -6.16069	SlogP: 5.3473	Reactive groups: 0

Topological Properties
Globularity: 0.15118	Sterimol/B1: 4.40113	Sterimol/B2: 4.74318	Sterimol/B3: 4.75753
Sterimol/B4: 5.10693	Sterimol/L: 12.8158

Surface and Volume Properties
Accessible surface: 470.514	Positive charged surface: 129.29	Negative charged surface: 341.223	Volume: 240.375
Hydrophobic surface: 394.987	Hydrophilic surface: 75.527

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.