MMsINC Database Search


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MMsINC code: MMs02998121

Type: Neutral
Formula: C₁₄H₇Cl₅N₂O₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])c(Cl
)cc1

InChI:

InChI=1/C14H7Cl5N2O4/c15-9-3-1-7(5-11(9)20(22)23)13(14(17,18)19)8-2-4-10(16)12(6-8)21(24)25/h1-6,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.672 kcal/mol

Physical Properties
Molecular Weight: 444.485 g/mol	logS: -8.51917	SlogP: 6.7318	Reactive groups: 0

Topological Properties
Globularity: 0.311579	Sterimol/B1: 2.54957	Sterimol/B2: 4.91587	Sterimol/B3: 5.38022
Sterimol/B4: 6.44831	Sterimol/L: 13.8142

Surface and Volume Properties
Accessible surface: 551.705	Positive charged surface: 113.313	Negative charged surface: 438.392	Volume: 312.875
Hydrophobic surface: 270.903	Hydrophilic surface: 280.802

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.